ID: ALA5198669

Max Phase: Preclinical

Molecular Formula: C31H36FN5O5

Molecular Weight: 577.66

Representations

Canonical SMILES:  COCCCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC

Standard InChI:  InChI=1S/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38)

Standard InChI Key:  LBDKUSHIGBFGFJ-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: 577.66

Molecular Weight (Monoisotopic): 577.2700

AlogP: 6.13

#Rotatable Bonds: 12

Polar Surface Area: 108.76

Molecular Species: NEUTRAL

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: 5.82

CX LogP: 6.11

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.21

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