ID: ALA5204838

Max Phase: Preclinical

Molecular Formula: C25H26ClFN8O

Molecular Weight: 508.99

Representations

Canonical SMILES:  Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)c(F)c3)ncc2Cl)n[nH]1

Standard InChI:  InChI=1S/C25H26ClFN8O/c1-15-29-23(34-33-15)18-5-3-4-6-21(18)31-24-19(26)14-28-25(32-24)30-16-7-8-22(20(27)13-16)36-17-9-11-35(2)12-10-17/h3-8,13-14,17H,9-12H2,1-2H3,(H,29,33,34)(H2,28,30,31,32)

Standard InChI Key:  DBDINRQPARJYDF-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: 508.99

Molecular Weight (Monoisotopic): 508.1902

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 103.88

Molecular Species: NEUTRAL

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: 8.45

CX LogP: 4.63

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.62

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