ID: ALA282663

Max Phase: Preclinical

Molecular Formula: C26H34N3O7P

Molecular Weight: 531.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(CCc1ccc(O)cc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C26H34N3O7P/c1-16(2)13-22(28-24(37(34,35)36)12-9-17-7-10-19(30)11-8-17)25(31)29-23(26(32)33)14-18-15-27-21-6-4-3-5-20(18)21/h3-8,10-11,15-16,22-24,27-28,30H,9,12-14H2,1-2H3,(H,29,31)(H,32,33)(H2,34,35,36)/t22-,23-,24?/m0/s1

Standard InChI Key:  VPYRQVBWFJEUQC-NTZARQNWSA-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: 531.55

Molecular Weight (Monoisotopic): 531.2134

AlogP: 3.13

#Rotatable Bonds: 13

Polar Surface Area: 171.98

Molecular Species: ACID

HBA: 5

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.61

CX Basic pKa: 6.70

CX LogP: 1.93

CX LogD: -2.01

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 0.22

References

1. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K.  (1994)  Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon,  4  (10): [10.1016/S0960-894X(01)80341-3]

2. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K.  (1994)  Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon,  4  (10): [10.1016/S0960-894X(01)80341-3]

Source

Source(1):

• Scientific Literature