ID: ALA4284078

Max Phase: Preclinical

Molecular Formula: C31H22F2N6O3

Molecular Weight: 564.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cccnc3)cnc2[nH]1

Standard InChI:  InChI=1S/C31H22F2N6O3/c1-2-26-37-27-28(23(17-35-29(27)38-26)18-5-3-13-34-16-18)42-25-12-9-20(15-24(25)33)36-30(40)22-6-4-14-39(31(22)41)21-10-7-19(32)8-11-21/h3-17H,2H2,1H3,(H,36,40)(H,35,37,38)

Standard InChI Key:  MNWRYFJTTNZZCL-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: 564.55

Molecular Weight (Monoisotopic): 564.1721

AlogP: 6.06

#Rotatable Bonds: 7

Polar Surface Area: 114.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.81

CX Basic pKa: 4.50

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.63

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