ID: ALA4287444

Max Phase: Preclinical

Molecular Formula: C31H23F2N5O4

Molecular Weight: 567.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccoc3)cnc2[nH]1

Standard InChI:  InChI=1S/C31H23F2N5O4/c1-17(2)28-36-26-27(23(15-34-29(26)37-28)18-11-13-41-16-18)42-25-10-7-20(14-24(25)33)35-30(39)22-4-3-12-38(31(22)40)21-8-5-19(32)6-9-21/h3-17H,1-2H3,(H,35,39)(H,34,36,37)

Standard InChI Key:  ZJGOTSMNDZENEI-UHFFFAOYSA-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: 567.55

Molecular Weight (Monoisotopic): 567.1718

AlogP: 6.82

#Rotatable Bonds: 7

Polar Surface Area: 115.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.62

CX Basic pKa: 2.62

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.33

References

1. Baladi T, Aziz J, Dufour F, Abet V, Stoven V, Radvanyi F, Poyer F, Wu TD, Guerquin-Kern JL, Bernard-Pierrot I, Garrido SM, Piguel S..  (2018)  Design, synthesis, biological evaluation and cellular imaging of imidazo[4,5-b]pyridine derivatives as potent and selective TAM inhibitors.,  26  (20): [PMID:30309671] [10.1016/j.bmc.2018.09.031]

Source

Source(1):

• Scientific Literature