ID: ALA281333

Max Phase: Preclinical

Molecular Formula: C18H26N3O6P

Molecular Weight: 411.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C18H26N3O6P/c1-11(2)7-15(20-10-28(25,26)27)17(22)21-16(18(23)24)8-12-9-19-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,19-20H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1

Standard InChI Key:  KORICWMIXKILNW-HOTGVXAUSA-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: 411.40

Molecular Weight (Monoisotopic): 411.1559

AlogP: 1.42

#Rotatable Bonds: 10

Polar Surface Area: 151.75

Molecular Species: ACID

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.57

CX Basic pKa: 6.50

CX LogP: -0.08

CX LogD: -4.06

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: 0.12

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]

Source

Source(1):

• Scientific Literature