SID14741477

ID: ALA1491996

Chembl Id: CHEMBL1491996

PubChem CID: 912884

Max Phase: Preclinical

Molecular Formula: C12H11N3S

Molecular Weight: 229.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(-c2c[nH]c3ccccc23)cs1

Standard InChI:  InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)

Standard InChI Key:  LUDSCLCPTPEDMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1491996

   4-(1H-indol-3-yl)-N-methyl-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: 229.31

Molecular Weight (Monoisotopic): 229.0674

AlogP: 3.33

#Rotatable Bonds: 2

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: 2.90

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• PubChem BioAssays
• University of Dundee - T. cruzi data