ID: ALA5209455

Max Phase: Preclinical

Molecular Formula: C19H14ClF3N4O2

Molecular Weight: 422.79

Representations

Canonical SMILES:  Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1

Standard InChI:  InChI=1S/C19H14ClF3N4O2/c20-16-7-3-12(9-15(16)19(21,22)23)27-18(28)26-11-1-4-13(5-2-11)29-14-6-8-17(24)25-10-14/h1-10H,(H2,24,25)(H2,26,27,28)

Standard InChI Key:  JMEMSSLPBBCSSA-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: 422.79

Molecular Weight (Monoisotopic): 422.0757

AlogP: 5.77

#Rotatable Bonds: 4

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.55

CX Basic pKa: 5.96

CX LogP: 4.65

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.25

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