ID: ALA3936462

Max Phase: Preclinical

Molecular Formula: C23H15N5S

Molecular Weight: 393.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2ccc(-n3cnc4cnc5cnc(-c6ccccc6)cc5c43)cc2s1

Standard InChI:  InChI=1S/C23H15N5S/c1-14-27-18-8-7-16(9-22(18)29-14)28-13-26-21-12-25-20-11-24-19(10-17(20)23(21)28)15-5-3-2-4-6-15/h2-13H,1H3

Standard InChI Key:  CJSAGIIAFYMWNG-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: 393.48

Molecular Weight (Monoisotopic): 393.1048

AlogP: 5.55

#Rotatable Bonds: 2

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.57

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 6

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Glatthar R, Stojanovic A, Troxler T, Mattes H, Möbitz H, Beerli R, Blanz J, Gassmann E, Drückes P, Fendrich G, Gutmann S, Martiny-Baron G, Spence F, Hornfeld J, Peel JE, Sparrer H..  (2016)  Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors.,  59  (16): [PMID:27502541] [10.1021/acs.jmedchem.6b00598]

Source

Source(1):

• Scientific Literature