ID: ALA3143423

Max Phase: Preclinical

Molecular Formula: C33H52N5O7P

Molecular Weight: 661.78

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H52N5O7P/c1-33(2,3)19-30(40)36-27(17-24-14-10-7-11-15-24)31(41)38-28(18-25-20-34-22-35-25)32(42)37-26(16-23-12-8-6-9-13-23)29(39)21-46(43,44-4)45-5/h7,10-11,14-15,20,22-23,26-29,39H,6,8-9,12-13,16-19,21H2,1-5H3,(H,34,35)(H,36,40)(H,37,42)(H,38,41)/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  FXFRHJXUUMKFPI-DZUOILHNSA-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: 661.78

Molecular Weight (Monoisotopic): 661.3604

AlogP: 3.90

#Rotatable Bonds: 17

Polar Surface Area: 171.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.22

CX Basic pKa: 6.53

CX LogP: 2.62

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.01

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