ID: ALA4216408

Max Phase: Preclinical

Molecular Formula: C28H33N2O5P

Molecular Weight: 508.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C28H33N2O5P/c1-28(27(32)33,19-23-15-9-4-10-16-23)30-26(31)24(17-21-11-5-2-6-12-21)20-36(34,35)25(29)18-22-13-7-3-8-14-22/h2-16,24-25H,17-20,29H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t24-,25?,28+/m1/s1

Standard InChI Key:  AQKFQKJKRAJFTH-CTGOOGPZSA-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: 508.56

Molecular Weight (Monoisotopic): 508.2127

AlogP: 3.85

#Rotatable Bonds: 12

Polar Surface Area: 129.72

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.04

CX Basic pKa: 9.54

CX LogP: 2.87

CX LogD: -0.26

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 0.16

References

1. Amin SA, Adhikari N, Jha T..  (2018)  Design of Aminopeptidase N Inhibitors as Anti-cancer Agents.,  61  (15): [PMID:29630364] [10.1021/acs.jmedchem.7b00782]

Source

Source(1):

• Scientific Literature