ID: ALA5197639

Max Phase: Preclinical

Molecular Formula: C22H17F3N4O2

Molecular Weight: 426.40

Representations

Canonical SMILES:  Cc1ccc(NC(=O)Nc2ccc(Oc3cnc4[nH]ccc4c3)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C22H17F3N4O2/c1-13-2-3-16(11-19(13)22(23,24)25)29-21(30)28-15-4-6-17(7-5-15)31-18-10-14-8-9-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)

Standard InChI Key:  XATMRGOCUJXZRA-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: 426.40

Molecular Weight (Monoisotopic): 426.1304

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 79.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 2.72

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.29

References

1. Yan YY, Zhang XX, Xiao Y, Shen XB, Jian YJ, Wang YM, She ZH, Liu MM, Liu XH..  (2022)  Design and Synthesis of a 2-Amino-pyridine Derivative as a Potent CDK8 Inhibitor for Anti-colorectal Cancer Therapy.,  65  (19.0): [PMID:36126227] [10.1021/acs.jmedchem.2c01042]

Source

Source(1):

• Scientific Literature