ID: ALA2325101

Max Phase: Preclinical

Molecular Formula: C25H18Cl2N2

Molecular Weight: 417.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl

Standard InChI:  InChI=1S/C25H18Cl2N2/c26-22-13-12-19(15-23(22)27)24-16-25(29(28-24)21-8-2-1-3-9-21)20-11-10-17-6-4-5-7-18(17)14-20/h1-15,25H,16H2

Standard InChI Key:  PWQAYVPGWSRNKH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.34

Molecular Weight (Monoisotopic): 416.0847

AlogP: 7.50

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.00

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.18

References

1. Yang W, Hu Y, Yang YS, Zhang F, Zhang YB, Wang XL, Tang JF, Zhong WQ, Zhu HL..  (2013)  Design, modification and 3D QSAR studies of novel naphthalin-containing pyrazoline derivatives with/without thiourea skeleton as anticancer agents.,  21  (5): [PMID:23391364] [10.1016/j.bmc.2013.01.013]

Source

Source(1):

• Scientific Literature