Details of the Drug

General Information of Drug (ID: DMRV4UL)

Drug Name

BILA-2157BS

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

727

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C39H62N6O5S
IUPAC Name: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
Canonical SMILES: CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@@H](CC2=CSC(=N2)N)CC(=O)N(CC3CCCCC3)CC(=O)N(C)CCC4=CC=CC=N4)O)O
InChI: InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33-,34-,37+/m0/s1
InChIKey: RTFZIRGGIOYLOO-KGVCAXOZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[2]

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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 800006753)
2	Comparative studies on differential inhibition of the renin - angiotensin system in the anesthetized guinea pig. Can J Physiol Pharmacol. 1995 Oct;73(10):1512-8.