ID: ALA4277499

Max Phase: Preclinical

Molecular Formula: C24H15F2N5O3

Molecular Weight: 459.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C24H15F2N5O3/c25-14-3-6-16(7-4-14)31-11-1-2-17(24(31)33)23(32)30-15-5-8-19(18(26)12-15)34-20-9-10-27-22-21(20)28-13-29-22/h1-13H,(H,30,32)(H,27,28,29)

Standard InChI Key:  HJFLVMBTWIJCNF-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: 459.41

Molecular Weight (Monoisotopic): 459.1143

AlogP: 4.43

#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: 10.41

CX Basic pKa: 2.53

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.67

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