ID: ALA5209500

Max Phase: Preclinical

Molecular Formula: C26H30ClN9

Molecular Weight: 504.04

Representations

Canonical SMILES:  Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N(C)C4CCN(C)CC4)cc3)ncc2Cl)n[nH]1

Standard InChI:  InChI=1S/C26H30ClN9/c1-17-29-24(34-33-17)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36(3)20-12-14-35(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H,29,33,34)(H2,28,30,31,32)

Standard InChI Key:  KXXPTZARAJOSGE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 504.04

Molecular Weight (Monoisotopic): 503.2313

AlogP: 5.24

#Rotatable Bonds: 7

Polar Surface Area: 97.89

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.53

CX Basic pKa: 8.87

CX LogP: 4.88

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.76

References

1. Wu S, Liao M, Li M, Sun M, Xi N, Zeng Y..  (2022)  Structure-based discovery of potent inhibitors of Axl: design, synthesis, and biological evaluation.,  13  (10.0): [PMID:36325401] [10.1039/d2md00153e]

Source

Source(1):

• Scientific Literature