SID4260621

ID: ALA1304193

Chembl Id: CHEMBL1304193

PubChem CID: 889170

Max Phase: Preclinical

Molecular Formula: C15H18N4OS2

Molecular Weight: 334.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1

Standard InChI:  InChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)19(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3

Standard InChI Key:  XEANEUCWOMKWJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1304193

   4-amino-5-[(4-methyl-1-piperazinyl)carbonyl]-3-phenyl-1,3-thiazole-2(3H)-thione

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: 334.47

Molecular Weight (Monoisotopic): 334.0922

AlogP: 2.24

#Rotatable Bonds: 2

Polar Surface Area: 54.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 1.83

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays