Details of the Drug

General Information of Drug (ID: DM3TP8X)

Drug Name
BCH-2763
Synonyms UNII-2Y77S7IT1P; 2Y77S7IT1P; BCH 2763; 204641-27-0
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1272.5
Logarithm of the Partition Coefficient (xlogp) -2.3
Rotatable Bond Count (rotbonds) 36
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C64H93N11O16
IUPAC Name
(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-[5-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=CC=C3)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCN
InChI
InChI=1S/C64H93N11O16/c1-5-40(4)55(71-59(85)48-24-17-33-73(48)61(87)44(28-29-53(78)79)69-56(82)45(37-42-21-10-7-11-22-42)70-57(83)46(38-54(80)81)68-51(76)26-12-14-30-65)63(89)74-34-18-25-49(74)62(88)75(50(64(90)91)35-39(2)3)52(77)27-13-15-31-67-58(84)47-23-16-32-72(47)60(86)43(66)36-41-19-8-6-9-20-41/h6-11,19-22,39-40,43-50,55H,5,12-18,23-38,65-66H2,1-4H3,(H,67,84)(H,68,76)(H,69,82)(H,70,83)(H,71,85)(H,78,79)(H,80,81)(H,90,91)/t40-,43+,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
InChIKey
VKIPOMGKUAJAEY-GEPLSBMPSA-N
Cross-matching ID
PubChem CID
72941757
CAS Number
204641-27-0
TTD ID
D06ALB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007017)
2 BCH-2763, a novel potent parenteral thrombin inhibitor, is an effective antithrombotic agent in rodent models of arterial and venous thrombosis--comparisons with heparin, r-hirudin, hirulog, inogatran and argatroban. Thromb Haemost. 1998 Feb;79(2):431-8.