ID: ALA5290575

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O

Molecular Weight: 282.73

Representations

Canonical SMILES:  O=C1NCc2c(Cl)cc3c(-c4ccccc4)c[nH]c3c21

Standard InChI:  InChI=1S/C16H11ClN2O/c17-13-6-10-11(9-4-2-1-3-5-9)7-18-15(10)14-12(13)8-19-16(14)20/h1-7,18H,8H2,(H,19,20)

Standard InChI Key:  IWKDQQIVXBSVBE-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: 282.73

Molecular Weight (Monoisotopic): 282.0560

AlogP: 3.73

#Rotatable Bonds: 1

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.14

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: 0.08

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature