ID: ALA5208414

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N4O2

Molecular Weight: 389.24

Representations

Canonical SMILES:  Nc1ccc(Oc2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cn1

Standard InChI:  InChI=1S/C18H14Cl2N4O2/c19-11-7-12(20)9-14(8-11)24-18(25)23-13-1-3-15(4-2-13)26-16-5-6-17(21)22-10-16/h1-10H,(H2,21,22)(H2,23,24,25)

Standard InChI Key:  PVPHQLKSQOWUHF-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: 389.24

Molecular Weight (Monoisotopic): 388.0494

AlogP: 5.41

#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: 11.35

CX Basic pKa: 5.96

CX LogP: 4.37

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.10

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