SID3717898

ID: ALA1505246

Chembl Id: CHEMBL1505246

PubChem CID: 3000187

Max Phase: Preclinical

Molecular Formula: C16H20N4OS2

Molecular Weight: 348.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1

Standard InChI:  InChI=1S/C16H20N4OS2/c1-11-4-3-5-12(10-11)20-14(17)13(23-16(20)22)15(21)19-8-6-18(2)7-9-19/h3-5,10H,6-9,17H2,1-2H3

Standard InChI Key:  MCFPJCQKKARTOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1505246

   [4-Amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

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: 348.50

Molecular Weight (Monoisotopic): 348.1079

AlogP: 2.55

#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: 2.34

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -2.08

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