SID49676174

ID: ALA1455178

Chembl Id: CHEMBL1455178

Cas Number: 876864-03-8

PubChem CID: 8902468

Max Phase: Preclinical

Molecular Formula: C16H17N3S

Molecular Weight: 283.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNc1nc(-c2c[nH]c3c(CC)cccc23)cs1

Standard InChI:  InChI=1S/C16H17N3S/c1-3-8-17-16-19-14(10-20-16)13-9-18-15-11(4-2)6-5-7-12(13)15/h3,5-7,9-10,18H,1,4,8H2,2H3,(H,17,19)

Standard InChI Key:  DOWJJMQPPFIWML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1455178

   4-(7-ethyl-1H-indol-3-yl)-N-prop-2-enyl-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: 283.40

Molecular Weight (Monoisotopic): 283.1143

AlogP: 4.45

#Rotatable Bonds: 5

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: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays