Details of the Drug

General Information of Drug (ID: DMB813H)

Drug Name
GE-137
Synonyms GE-137
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3652
Logarithm of the Partition Coefficient (xlogp) -5.2
Rotatable Bond Count (rotbonds) 79
Hydrogen Bond Donor Count (hbonddonor) 42
Hydrogen Bond Acceptor Count (hbondacc) 58
Chemical Identifiers
Formula
C156H212N34O52S8
IUPAC Name
2-[(1E,3E,5Z)-5-[1-[6-[[(5S)-5-[[2-[[2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,13S,19S,22S,25S,28S,31R,34S,37R,42R,45S)-42-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-25-benzyl-22-(3-carbamimidamidopropyl)-28-(2-carboxyethyl)-4-(hydroxymethyl)-45-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-2,5,8,14,20,23,26,29,32,35,43,46-dodecaoxo-39,40,49,50-tetrathia-3,6,9,15,21,24,27,30,33,36,44,47-dodecazatetracyclo[29.16.4.09,13.015,19]henpentacontane-37-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-5-sulfonate
Canonical SMILES
C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCN\\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C/C=C/C=C/C3=[N+](C4=C(C3(C)CCCCS(=O)(=O)O)C=C(C=C4)S(=O)(=O)[O-])CCCCS(=O)(=O)O)(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](C(=O)N6)CC8=CNC9=CC=CC=C98)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC7=O)CO)CCCNC(=N)N)CC1=CC=CC=C1)CCC(=O)O)CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)C)O
InChI
InChI=1S/C156H212N34O52S8/c1-85(169-88(4)195)135(212)165-76-126(202)171-111(80-192)145(222)184-114-83-245-244-82-113(183-144(221)109(69-92-72-162-100-31-17-16-30-97(92)100)179-148(225)112-81-243-246-84-115(182-143(220)108(178-147(114)224)68-91-41-45-94(197)46-42-91)149(226)180-110(79-191)137(214)168-78-128(204)189-62-27-35-119(189)153(230)190-63-26-34-118(190)150(227)174-102(33-25-59-161-154(158)159)138(215)176-106(66-89-28-11-8-12-29-89)141(218)172-104(139(216)181-112)50-55-130(207)208)146(223)177-107(67-90-39-43-93(196)44-40-90)142(219)173-105(51-56-131(209)210)140(217)186-133(87(3)194)152(229)175-103(49-54-129(205)206)136(213)166-77-127(203)185-132(86(2)193)151(228)167-74-124(200)163-73-123(199)164-75-125(201)170-101(134(157)211)32-18-20-58-160-122(198)38-15-10-21-60-187-116-52-47-95(249(237,238)239)70-98(116)155(5,6)120(187)36-13-9-14-37-121-156(7,57-19-23-64-247(231,232)233)99-71-96(250(240,241)242)48-53-117(99)188(121)61-22-24-65-248(234,235)236/h8-9,11-14,16-17,28-31,36-37,39-48,52-53,70-72,85-87,101-115,118-119,132-133,162,191-194H,10,15,18-27,32-35,38,49-51,54-69,73-84H2,1-7H3,(H39-,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,231,232,233,234,235,236,237,238,239,240,241,242)/t85-,86+,87+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,118-,119-,132-,133-,156?/m0/s1
InChIKey
UQYUYHHXESUXGH-ABPLELQPSA-N
Cross-matching ID
PubChem CID
91827375
TTD ID
D0PS7U

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Met (MET) DTT MET 1.08E-03 -0.24 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8585).
2 Detection of colorectal polyps in humans using an intravenously administered fluorescent peptide targeted against c-Met. Nat Med. 2015 Aug;21(8):955-61.