SID22402243

ID: ALA1424580

Chembl Id: CHEMBL1424580

PubChem CID: 15944879

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O3S2

Molecular Weight: 397.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C16H16ClN3O3S2/c17-12-1-3-13(4-2-12)18-6-8-19(9-7-18)15(21)11-25-14-5-10-24-16(14)20(22)23/h1-5,10H,6-9,11H2

Standard InChI Key:  OKIKEBZNSQVXEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1424580

   1-(4-Chlorophenyl)-4-{[(2-nitrothien-3-yl)thio]acetyl}piperazine

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: 397.91

Molecular Weight (Monoisotopic): 397.0322

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 66.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.69

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -2.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays