ID: ALA2325087

Max Phase: Preclinical

Molecular Formula: C20H15Cl2N3S

Molecular Weight: 400.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H15Cl2N3S/c21-16-8-7-14(10-17(16)22)18-11-19(25(24-18)20(23)26)15-6-5-12-3-1-2-4-13(12)9-15/h1-10,19H,11H2,(H2,23,26)

Standard InChI Key:  PMNCGPKTYMEYRZ-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: 400.33

Molecular Weight (Monoisotopic): 399.0364

AlogP: 5.54

#Rotatable Bonds: 2

Polar Surface Area: 41.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.58

CX Basic pKa: 1.08

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.21

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