ID: ALA5206962

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Representations

Canonical SMILES:  Cc1ccccc1NC(=O)Nc1cccc(Oc2ccc(N)nc2)c1

Standard InChI:  InChI=1S/C19H18N4O2/c1-13-5-2-3-8-17(13)23-19(24)22-14-6-4-7-15(11-14)25-16-9-10-18(20)21-12-16/h2-12H,1H3,(H2,20,21)(H2,22,23,24)

Standard InChI Key:  SJUHELYQYYGPKA-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: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 5.96

CX LogP: 3.68

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.45

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