ID: ALA2324873

Max Phase: Preclinical

Molecular Formula: C21H19N3S

Molecular Weight: 345.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1

Standard InChI:  InChI=1S/C21H19N3S/c1-14-6-8-16(9-7-14)19-13-20(24(23-19)21(22)25)18-11-10-15-4-2-3-5-17(15)12-18/h2-12,20H,13H2,1H3,(H2,22,25)

Standard InChI Key:  QAEQSYBSVNAKON-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: 345.47

Molecular Weight (Monoisotopic): 345.1300

AlogP: 4.54

#Rotatable Bonds: 2

Polar Surface Area: 41.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 2.23

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.05

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