ID: ALA5208952

Max Phase: Preclinical

Molecular Formula: C35H43FN6O4

Molecular Weight: 630.76

Representations

Canonical SMILES:  COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C35H43FN6O4/c1-41-23-27(35(43)39-24-10-5-3-6-11-24)34(40-41)38-25-12-13-31(28(36)20-25)46-30-14-15-37-29-22-33(32(44-2)21-26(29)30)45-19-9-18-42-16-7-4-8-17-42/h12-15,20-24H,3-11,16-19H2,1-2H3,(H,38,40)(H,39,43)

Standard InChI Key:  IWCJSZNTVTVXGA-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: 630.76

Molecular Weight (Monoisotopic): 630.3330

AlogP: 6.97

#Rotatable Bonds: 12

Polar Surface Area: 102.77

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa: 9.04

CX LogP: 7.02

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.34

References

1. Chan S, Zhang Y, Wang J, Yu Q, Peng X, Zou J, Zhou L, Tan L, Duan Y, Zhou Y, Hur H, Ai J, Wang Z, Ren X, Zhang Z, Ding K..  (2022)  Discovery of 3-Aminopyrazole Derivatives as New Potent and Orally Bioavailable AXL Inhibitors.,  65  (22.0): [PMID:36358010] [10.1021/acs.jmedchem.2c01346]

Source

Source(1):

• Scientific Literature