ID: ALA3143425

Max Phase: Preclinical

Molecular Formula: C34H54N5O8P

Molecular Weight: 691.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC

Standard InChI:  InChI=1S/C34H54N5O8P/c1-6-45-48(44,46-7-2)22-30(40)27(18-24-14-10-8-11-15-24)37-32(42)29(20-26-21-35-23-36-26)38-31(41)28(19-25-16-12-9-13-17-25)39-33(43)47-34(3,4)5/h9,12-13,16-17,21,23-24,27-30,40H,6-8,10-11,14-15,18-20,22H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-/m0/s1

Standard InChI Key:  NRPBAVWIOYZNFJ-KRCBVYEFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 691.81

Molecular Weight (Monoisotopic): 691.3710

AlogP: 4.66

#Rotatable Bonds: 18

Polar Surface Area: 180.97

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa: 6.53

CX LogP: 3.11

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.02

References

1. Dellaria JF, Maki RG, Stein HH, Cohen J, Whittern D, Marsh K, Hoffman DJ, Plattner JJ, Perun TJ..  (1990)  New inhibitors of renin that contain novel phosphostatine Leu-Val replacements.,  33  (2): [PMID:2105396] [10.1021/jm00164a011]

Source

Source(1):

• Scientific Literature