Details of the Drug

General Information of Drug (ID: DMQR9I8)

Drug Name
G-202
Synonyms UNII-Q032I35QMX; Q032I35QMX; 1245732-48-2; Mipsagargin [USAN:INN]; Mipsagargin (USAN/INN); CHEMBL3989865; DB11813; D10715
Indication
Disease Entry ICD 11 Status REF
Adenocarcinoma 2D40 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1409.5
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 50
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 28
Chemical Identifiers
Formula
C66H100N6O27
IUPAC Name
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Canonical SMILES
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)N)([C@](C(=O)O3)(C)O)O
InChI
InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1
InChIKey
UPYNTAIBQVNPIH-ODMLWHIESA-N
Cross-matching ID
PubChem CID
24772106
CAS Number
1245732-48-2
UNII
Q032I35QMX
DrugBank ID
DB11813
TTD ID
D05MOZ
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate carboxypeptidase II (GCPII) TT9G4N0 FOLH1_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Adenocarcinoma
ICD Disease Classification 2D40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate carboxypeptidase II (GCPII) DTT FOLH1 1.40E-09 2.08 2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT01777594) Study of G-202 as Second-Line Therapy Following Sorafenib in Hepatocellular Carcinoma. U.S. National Institutes of Health.
3 National Cancer Institute Drug Dictionary (drug id 666090).