SID17433830

ID: ALA1406051

Chembl Id: CHEMBL1406051

PubChem CID: 1304063

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S

Molecular Weight: 370.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C18H18N4O3S/c23-17(13-7-9-14(10-8-13)22(24)25)20-18(26)19-15-5-1-2-6-16(15)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H2,19,20,23,26)

Standard InChI Key:  SZKXFLCVDXGWOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1406051

   4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

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

Calculated Properties

Molecular Weight: 370.43

Molecular Weight (Monoisotopic): 370.1100

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 87.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: 3.93

CX LogP: 4.06

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays