Details of the Drug

General Information of Drug (ID: DM17OZM)

Drug Name

GL-0817

Synonyms

912762-70-0; MolPort-002-506-765; tert-butyl N-[(2Z)-2-(2,4-dimethoxyphenyl)-2-(hydroxyimino)ethyl]carbamate; ZINC103473003; AKOS005256100; [2-(2,4-DIMETHOXY-PHENYL)-2-HYDROXYIMINO-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

Indication

Disease Entry	ICD 11	Status	REF
Head and neck cancer	2D42	Phase 2	[1]
Multiple myeloma	2A83	Phase 2	[2]
Oral cavity squamous cell carcinoma	2B6E.0	Phase 2	[3]
Squamous cell carcinoma	2B60-2D01	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

5758

Logarithm of the Partition Coefficient (xlogp)

-13.2

Rotatable Bond Count (rotbonds)

214

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C261H449N91O56
IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)N
InChI: InChI=1S/C261H449N91O56/c1-30-147(26)204(249(406)339-186(124-153-70-38-33-39-71-153)234(391)342-190(131-354)238(395)322-159(75-43-49-99-263)210(367)309-149(28)207(364)341-189(130-353)240(397)344-192(133-356)241(398)343-191(132-355)239(396)335-180(118-137(6)7)230(387)324-175(93-96-195(270)358)223(380)331-178(116-135(2)3)228(385)320-168(84-58-108-298-255(279)280)218(375)313-160(76-44-50-100-264)212(369)312-161(77-45-51-101-265)213(370)314-165(81-55-105-295-252(273)274)216(373)315-167(83-57-107-297-254(277)278)219(376)323-174(92-95-194(269)357)222(379)318-166(82-56-106-296-253(275)276)217(374)316-169(85-59-109-299-256(281)282)220(377)329-177(250(407)408)90-64-114-304-261(291)292)351-248(405)203(146(24)25)348-225(382)171(87-61-111-301-258(285)286)319-215(372)163(79-47-53-103-267)327-245(402)200(143(18)19)347-227(384)173(89-63-113-303-260(289)290)328-246(403)201(144(20)21)349-236(393)182(120-139(10)11)330-206(363)148(27)308-211(368)164(80-54-104-294-251(271)272)325-242(399)193-91-65-115-352(193)196(359)129-306-209(366)187(125-154-127-305-158-74-41-40-72-156(154)158)338-231(388)181(119-138(8)9)334-232(389)184(122-151-66-34-31-35-67-151)336-221(378)170(86-60-110-300-257(283)284)317-214(371)162(78-46-52-102-266)326-244(401)199(142(16)17)346-226(383)172(88-62-112-302-259(287)288)321-229(386)179(117-136(4)5)333-233(390)185(123-152-68-36-32-37-69-152)337-235(392)188(126-155-128-293-134-307-155)340-247(404)202(145(22)23)350-237(394)183(121-140(12)13)332-224(381)176(94-97-197(360)361)311-205(362)150(29)310-243(400)198(141(14)15)345-208(365)157(268)73-42-48-98-262/h31-41,66-72,74,127-128,134-150,157,159-193,198-204,305,353-356H,30,42-65,73,75-126,129-133,262-268H2,1-29H3,(H2,269,357)(H2,270,358)(H,293,307)(H,306,366)(H,308,368)(H,309,367)(H,310,400)(H,311,362)(H,312,369)(H,313,375)(H,314,370)(H,315,373)(H,316,374)(H,317,371)(H,318,379)(H,319,372)(H,320,385)(H,321,386)(H,322,395)(H,323,376)(H,324,387)(H,325,399)(H,326,401)(H,327,402)(H,328,403)(H,329,377)(H,330,363)(H,331,380)(H,332,381)(H,333,390)(H,334,389)(H,335,396)(H,336,378)(H,337,392)(H,338,388)(H,339,406)(H,340,404)(H,341,364)(H,342,391)(H,343,398)(H,344,397)(H,345,365)(H,346,383)(H,347,384)(H,348,382)(H,349,393)(H,350,394)(H,351,405)(H,360,361)(H,407,408)(H4,271,272,294)(H4,273,274,295)(H4,275,276,296)(H4,277,278,297)(H4,279,280,298)(H4,281,282,299)(H4,283,284,300)(H4,285,286,301)(H4,287,288,302)(H4,289,290,303)(H4,291,292,304)/t147-,148-,149-,150-,157-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,198-,199-,200-,201-,202-,203-,204-/m0/s1
InChIKey: SSOORFWOBGFTHL-OTEJMHTDSA-N

Cross-matching ID

PubChem CID: 122706930
CAS Number: 911338-45-9
TTD ID: D08DUF

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanoma-associated antigen 3 (MAGEA3)	TTWSKHD	MAGA3_HUMAN	Immunomodulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800035081)
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)