ID: ALA5270406

Max Phase: Preclinical

Molecular Formula: C23H18Cl2N6

Molecular Weight: 449.35

Representations

Canonical SMILES:  Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(Cl)c3)nc2-c2ccc3[nH]ncc3c2)n1

Standard InChI:  InChI=1S/C23H18Cl2N6/c1-13-3-2-4-20(28-13)22-21(15-6-8-19-16(10-15)12-27-31-19)29-23(30-22)26-11-14-5-7-17(24)18(25)9-14/h2-10,12H,11H2,1H3,(H,27,31)(H2,26,29,30)

Standard InChI Key:  SJAUZFKPCNJCLQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.35

Molecular Weight (Monoisotopic): 448.0970

AlogP: 6.24

#Rotatable Bonds: 5

Polar Surface Area: 82.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa: 6.04

CX LogP: 5.17

CX LogD: 5.15

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.63

References

1. Kang BN, Kang HJ, Kim S, Lee J, Lee J, Jeong HJ, Jeon S, Shin Y, Yoon C, Han C, Seo J, Yun J..  (2023)  Synthesis and biological evaluation of N-(3-fluorobenzyl)-4-(1-(methyl-d₃)-1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-amine as a novel, potent ALK5 receptor inhibitor.,  85  [PMID:36858078] [10.1016/j.bmcl.2023.129205]

Source

Source(1):

• Scientific Literature