Details of the Drug

General Information of Drug (ID: DM4QHNG)

Drug Name

KRI-1314

Synonyms

CHEMBL3350322; Kri-1314; CHEMBL91826; 4-Cyclohexyl-2-hydroxy-3-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4-yl-2-naphthalen-1-ylmethyl-4-oxo-butyrylamino)-propionylamino]-butyric acid isopropyl ester; BDBM50012951; (2R,3S)-3-[N-[(2R)-3-(Morpholinocarbonyl)-2-[(naphthalen-1-yl)methyl]propionyl]-L-histidyl]amino-4-cyclohexyl-2-hydroxybutanoic acid isopropyl ester

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

689.8

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H51N5O7
IUPAC Name: propan-2-yl 4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
Canonical SMILES: CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CC(=O)N5CCOCC5)O
InChI: InChI=1S/C38H51N5O7/c1-25(2)50-38(48)35(45)32(19-26-9-4-3-5-10-26)41-37(47)33(22-30-23-39-24-40-30)42-36(46)29(21-34(44)43-15-17-49-18-16-43)20-28-13-8-12-27-11-6-7-14-31(27)28/h6-8,11-14,23-26,29,32-33,35,45H,3-5,9-10,15-22H2,1-2H3,(H,39,40)(H,41,47)(H,42,46)/t29-,32?,33+,35?/m1/s1
InChIKey: NQXSBCTYTMQGGJ-GBDGZKRDSA-N

Cross-matching ID

PubChem CID: 5492607
CAS Number: 128053-53-2
TTD ID: D0V5XL

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)

MIA Detail

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 800002396)
2	KRI-1314: an orally effective inhibitor of human renin. Jpn J Pharmacol. 1993 Sep;63(1):109-19.