Details of the Drug

General Information of Drug (ID: DM9F650)

Drug Name

ZANKIREN

Synonyms

Zankiren; UNII-I36B16A34Q; CHEMBL113841; I36B16A34Q; A-72517; Zankiren [INN]; 138742-43-5; A 72517; AC1MJ6K5; SCHEMBL180700; ZINC27084753; BDBM50046798; (S)-N-((1S,2R,3S)-1-(Cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)-alpha-((alphaS)-alpha-(((4-methyl-1-piperazinyl)sulfonyl)methyl)hydrocinnamamido)-4-thiazolepropionamide; (1S-(1R*(R*(R*)),2S*,3R*))-N-(1-(Cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)-alpha-((2-(((4-methyl-1-piperazinyl)sulfonyl)methyl)-1-oxo-3-phenylpropyl)amino)-4-thiazolepropanamide

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

706

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C35H55N5O6S2
IUPAC Name: (2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
Canonical SMILES: CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CSC=N2)NC(=O)[C@H](CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O
InChI: InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N

Cross-matching ID

PubChem CID: 3086652
ChEBI ID: CHEMBL113841
CAS Number: 138742-43-5
TTD ID: D0J5GT

Drug-Molecule Activity Atlas (DMA)^NEW

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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]

Molecular Interaction Atlas (MIA)

MIA Detail

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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 800002065)
2	Design and preparation of potent, nonpeptidic, bioavailable renin inhibitors. J Med Chem. 2009 Jun 25;52(12):3689-702.