SID49675802

ID: ALA1407917

Chembl Id: CHEMBL1407917

PubChem CID: 3491956

Max Phase: Preclinical

Molecular Formula: C15H17N3S

Molecular Weight: 271.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)Nc1nc(-c2c[nH]c3ccccc23)cs1

Standard InChI:  InChI=1S/C15H17N3S/c1-3-10(2)17-15-18-14(9-19-15)12-8-16-13-7-5-4-6-11(12)13/h4-10,16H,3H2,1-2H3,(H,17,18)

Standard InChI Key:  XEVJQQCHHCYQRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1407917

   N-butan-2-yl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine

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: 271.39

Molecular Weight (Monoisotopic): 271.1143

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.86

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays