Details of the Drug

General Information of Drug (ID: DMW7LQT)

Drug Name
TM30339
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 4231
Logarithm of the Partition Coefficient (xlogp) -16.7
Rotatable Bond Count (rotbonds) 137
Hydrogen Bond Donor Count (hbonddonor) 58
Hydrogen Bond Acceptor Count (hbondacc) 68
Chemical Identifiers
Formula
C185H286N52O58S2
IUPAC Name
5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[[1-[[5-carbamimidamido-1-[2-[[5-carbamimidamido-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]oxy-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]oxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[1-[2-[2-[[4-amino-2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]oxyamino]-4-oxobutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Canonical SMILES
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)ONC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NOC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5C(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NOC(=O)C(CC(=O)O)NC(=O)CNC(=O)C6CCCN6C(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C9CCCN9C(=O)C(C)N
InChI
InChI=1S/C185H286N52O58S2/c1-20-92(10)144(172(282)222-122(83-136(189)246)161(271)213-115(64-75-297-19)158(268)218-120(78-90(6)7)163(273)229-146(99(17)239)181(292)295-231-117(33-24-68-202-185(197)198)175(285)236-72-27-36-131(236)167(277)214-110(32-23-67-201-184(195)196)154(264)224-126(178(288)289)81-102-43-51-106(242)52-44-102)227-164(274)121(79-100-39-47-104(240)48-40-100)220-153(263)109(31-22-66-200-183(193)194)209-152(262)108(30-21-65-199-182(191)192)210-159(269)118(76-88(2)3)219-162(272)123(85-141(253)254)217-148(258)94(12)204-150(260)97(15)230-293-179(290)127(82-103-45-53-107(243)54-46-103)225-157(267)111(55-59-134(187)244)208-147(257)95(13)205-151(261)114(63-74-296-18)212-155(265)112(56-60-135(188)245)211-156(266)113(57-61-139(249)250)215-168(278)132-37-29-73-237(132)177(287)145(98(16)238)228-149(259)96(14)206-165(275)124(84-137(190)247)232-294-180(291)128(86-142(255)256)207-138(248)87-203-166(276)129-34-25-70-234(129)176(286)125(80-101-41-49-105(241)50-42-101)223-171(281)143(91(8)9)226-170(280)133-38-28-71-235(133)174(284)116(58-62-140(251)252)216-160(270)119(77-89(4)5)221-169(279)130-35-26-69-233(130)173(283)93(11)186/h39-54,88-99,108-133,143-146,230-232,238-243H,20-38,55-87,186H2,1-19H3,(H2,187,244)(H2,188,245)(H2,189,246)(H2,190,247)(H,203,276)(H,204,260)(H,205,261)(H,206,275)(H,207,248)(H,208,257)(H,209,262)(H,210,269)(H,211,266)(H,212,265)(H,213,271)(H,214,277)(H,215,278)(H,216,270)(H,217,258)(H,218,268)(H,219,272)(H,220,263)(H,221,279)(H,222,282)(H,223,281)(H,224,264)(H,225,267)(H,226,280)(H,227,274)(H,228,259)(H,229,273)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,288,289)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)
InChIKey
ZECLZCGVVAIWHI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56603693
DrugBank ID
DB05085
TTD ID
D0B7QP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 4 (NPY4R) TTW4N16 NPY4R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00746824) A Study to Determine the Effects of TM30339 on Weight Loss in Obese Individuals.. U.S. National Institutes of Health.
2 Neuropeptide y receptor selective ligands in the treatment of obesity. Endocr Rev. 2007 Oct;28(6):664-84.