ID: ALA5199011

Max Phase: Preclinical

Molecular Formula: C24H17F3N4O

Molecular Weight: 434.42

Representations

Canonical SMILES:  N#Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C24H17F3N4O/c25-24(26,27)21-12-20(6-5-18(21)13-28)31-22(32)7-4-15-2-1-3-16(10-15)19-11-17-8-9-29-23(17)30-14-19/h1-3,5-6,8-12,14H,4,7H2,(H,29,30)(H,31,32)

Standard InChI Key:  UPPDETQJTDKFRY-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: 434.42

Molecular Weight (Monoisotopic): 434.1354

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 81.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.70

CX Basic pKa: 3.13

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.40

References

1. Zhang XX, Xiao Y, Yan YY, Wang YM, Jiang H, Wu L, Shi JB, Liu XH..  (2022)  Discovery of the Novel 1H-Pyrrolo[2,3-b]pyridine Derivative as a Potent Type II CDK8 Inhibitor against Colorectal Cancer.,  65  (18.0): [PMID:36068975] [10.1021/acs.jmedchem.2c00820]

Source

Source(1):

• Scientific Literature