ID: ALA2325106

Max Phase: Preclinical

Molecular Formula: C21H19N3OS

Molecular Weight: 361.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1

Standard InChI:  InChI=1S/C21H19N3OS/c1-25-16-11-9-15(10-12-16)19-13-20(24(23-19)21(22)26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20H,13H2,1H3,(H2,22,26)

Standard InChI Key:  AXCWTPZBNBDGJR-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: 361.47

Molecular Weight (Monoisotopic): 361.1249

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 50.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 2.01

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.01

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