ID: ALA3143422

Max Phase: Preclinical

Molecular Formula: C30H46N5O8P

Molecular Weight: 635.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC

Standard InChI:  InChI=1S/C30H46N5O8P/c1-4-43-30(39)35-25(16-22-13-9-6-10-14-22)28(37)34-26(17-23-18-31-20-32-23)29(38)33-24(15-21-11-7-5-8-12-21)27(36)19-44(40,41-2)42-3/h6,9-10,13-14,18,20-21,24-27,36H,4-5,7-8,11-12,15-17,19H2,1-3H3,(H,31,32)(H,33,38)(H,34,37)(H,35,39)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  BKJQZESEEKMQLP-FWEHEUNISA-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: 635.70

Molecular Weight (Monoisotopic): 635.3084

AlogP: 3.10

#Rotatable Bonds: 17

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: 12.28

CX Basic pKa: 6.53

CX LogP: 1.84

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 0.03

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