Details of the Drug

General Information of Drug (ID: DMG4NQV)

Drug Name

PMID24418773C37

Synonyms

GTPL8612; BDBM50447515

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

522.6

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C28H38N6O4
IUPAC Name: 2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
Canonical SMILES: C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
InChI: InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vitamin K-dependent protein C (PROC)	TTZUXYS	PROC_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and SAR of a series of activated protein C (APC) inhibitors with selectivity against thrombin for the treatment of haemophilia. Bioorg Med Chem Lett. 2014 Feb 1;24(3):821-7.