Details of the Drug

General Information of Drug (ID: DMTOCIV)

Drug Name

SR-43845

Synonyms

N-[3-(3-Pyridyl)propionyl]-L-phenylalanyl-L-histidyl-cyclostatinyl-L-isoleucyl-1,1-di(hydroxymethyl)ethylamide; N-[3-(3-Pyridyl)propionyl]-L-phenylalanyl-L-histidyl-(3S,4S)-4-amino-3-hydroxy-5-cyclohexylpentanoyl-L-isoleucyl-1,1-di(hydroxymethyl)ethylamide; [S-(R*,R*)]-5-Cyclohexyl-2,4,5-trideoxy-N-[1-[[[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino]carbonyl]-2-methylbutyl]-4-[[N-[N-[1-oxo-3-(3-pyridinyl)propyl]-L-phenylalanyl]-L-histidyl]amino-L-threo

Indication

Disease Entry	ICD 11	Status	REF
Glaucoma/ocular hypertension	9C61	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

833

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C44H64N8O8
IUPAC Name: 2-[[5-cyclohexyl-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylpentanamide
Canonical SMILES: CCC(C)C(C(=O)NC(C)(CO)CO)NC(=O)CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CCC4=CN=CC=C4)O
InChI: InChI=1S/C44H64N8O8/c1-4-29(2)40(43(60)52-44(3,26-53)27-54)51-39(57)23-37(55)34(20-30-12-7-5-8-13-30)49-42(59)36(22-33-25-46-28-47-33)50-41(58)35(21-31-14-9-6-10-15-31)48-38(56)18-17-32-16-11-19-45-24-32/h6,9-11,14-16,19,24-25,28-30,34-37,40,53-55H,4-5,7-8,12-13,17-18,20-23,26-27H2,1-3H3,(H,46,47)(H,48,56)(H,49,59)(H,50,58)(H,51,57)(H,52,60)
InChIKey: NZGWKVVFXREROW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 163918
CAS Number: 114037-60-4
TTD ID: D0H8WZ

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

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 800001290)
2	Effects of a renin inhibitor, SR 43845, and of captopril on blood pressure and plasma active renin in conscious sodium-replete macaca. J Hypertens Suppl. 1989 Apr;7(2):S33-5.