ID: ALA4285809

Max Phase: Preclinical

Molecular Formula: C24H14BrF2N5O3

Molecular Weight: 538.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2c(Br)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C24H14BrF2N5O3/c25-17-11-28-22-20(29-12-30-22)21(17)35-19-8-5-14(10-18(19)27)31-23(33)16-2-1-9-32(24(16)34)15-6-3-13(26)4-7-15/h1-12H,(H,31,33)(H,28,29,30)

Standard InChI Key:  LHGBMCHXJSBVDX-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: 538.31

Molecular Weight (Monoisotopic): 537.0248

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 101.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.09

CX Basic pKa: 2.41

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.59

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