ID: ALA4293688

Max Phase: Preclinical

Molecular Formula: C25H17F2N5O3

Molecular Weight: 473.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F

Standard InChI:  InChI=1S/C25H17F2N5O3/c1-14-12-28-23-21(29-13-30-23)22(14)35-20-9-6-16(11-19(20)27)31-24(33)18-3-2-10-32(25(18)34)17-7-4-15(26)5-8-17/h2-13H,1H3,(H,31,33)(H,28,29,30)

Standard InChI Key:  YRBKYXALWNAECE-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: 473.44

Molecular Weight (Monoisotopic): 473.1299

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 101.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.93

CX Basic pKa: 2.60

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.64

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