5-amino-3-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)pentanamide

ID: ALA1092757

PubChem CID: 46884482

Max Phase: Preclinical

Molecular Formula: C30H31Cl3F2N2O2

Molecular Weight: 595.94

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NCCC(CC(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1

Standard InChI:  InChI=1S/C30H31Cl3F2N2O2/c31-24-5-1-4-22(28(24)32)18-37(23-10-11-23)27(38)17-21(14-15-36)20-8-6-19(7-9-20)3-2-16-39-30-26(35)13-12-25(34)29(30)33/h1,4-9,12-13,21,23H,2-3,10-11,14-18,36H2

Standard InChI Key:  SJQLWFYLRHHGAF-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

REN Tclin Renin (5251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 595.94Molecular Weight (Monoisotopic): 594.1419AlogP: 7.95#Rotatable Bonds: 13
Polar Surface Area: 55.56Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.74CX LogP: 7.47CX LogD: 5.21
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.16Np Likeness Score: -0.86

References

1. Chen A, Bayly C, Bezençon O, Richard-Bildstein S, Dubé D, Dubé L, Gagné S, Gallant M, Gaudreault M, Grimm E, Houle R, Lacombe P, Laliberté S, Lévesque JF, Liu S, MacDonald D, Mackay B, Martin D, McKay D, Powell D, Remen L, Soisson S, Toulmond S..  (2010)  Design and optimization of a substituted amino propanamide series of renin inhibitors for the treatment of hypertension.,  20  (7): [PMID:20206513] [10.1016/j.bmcl.2010.02.036]

Source