Details of the Drug

General Information of Drug (ID: DM0NJMG)

Drug Name

Ciprokiren

Synonyms

Ro-44-9375

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

729.9

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C37H55N5O8S
IUPAC Name: (2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
Canonical SMILES: CC(C)(C(=O)N1CCOCC1)S(=O)(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4CCCCC4)[C@H]([C@H](C5CC5)O)O
InChI: InChI=1S/C37H55N5O8S/c1-37(2,36(47)42-15-17-50-18-16-42)51(48,49)23-28(19-25-9-5-3-6-10-25)34(45)41-31(21-29-22-38-24-39-29)35(46)40-30(20-26-11-7-4-8-12-26)33(44)32(43)27-13-14-27/h3,5-6,9-10,22,24,26-28,30-33,43-44H,4,7-8,11-21,23H2,1-2H3,(H,38,39)(H,40,46)(H,41,45)/t28-,30+,31+,32+,33-/m1/s1
InChIKey: PODHJNNUGIBMOP-HOQQKOLYSA-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 800005529)
2	Ciprokiren (Ro 44-9375). A renin inhibitor with increasing effects on chronic treatment. Hypertension. 1994 Aug;24(2):163-9.