ID: ALA2018991

Max Phase: Preclinical

Molecular Formula: C23H19N5O3S

Molecular Weight: 445.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1c(CSc2ccccc2)nc2ccccc21)NN=Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C23H19N5O3S/c29-23(26-24-14-17-10-12-18(13-11-17)28(30)31)15-27-21-9-5-4-8-20(21)25-22(27)16-32-19-6-2-1-3-7-19/h1-14H,15-16H2,(H,26,29)

Standard InChI Key:  WXQWUKGLBRCFEX-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: 445.50

Molecular Weight (Monoisotopic): 445.1209

AlogP: 4.39

#Rotatable Bonds: 8

Polar Surface Area: 102.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa: 4.91

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -2.23

References

1. Liu T, Sun C, Xing X, Jing L, Tan R, Luo Y, Huang W, Song H, Li Z, Zhao Y..  (2012)  Synthesis and evaluation of 2-[2-(phenylthiomethyl)-1H-benzo[d] imidazol-1-yl)acetohydrazide derivatives as antitumor agents.,  22  (9): [PMID:22483608] [10.1016/j.bmcl.2012.03.061]

Source

Source(1):

• Scientific Literature