SID49677879

ID: ALA1482263

Chembl Id: CHEMBL1482263

PubChem CID: 16303496

Max Phase: Preclinical

Molecular Formula: C17H21N3OS

Molecular Weight: 315.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc2c(-c3csc(NC(C)COC)n3)c[nH]c12

Standard InChI:  InChI=1S/C17H21N3OS/c1-4-12-6-5-7-13-14(8-18-16(12)13)15-10-22-17(20-15)19-11(2)9-21-3/h5-8,10-11,18H,4,9H2,1-3H3,(H,19,20)

Standard InChI Key:  XZTLWKQQXZTNSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1482263

   4-(7-ethyl-1H-indol-3-yl)-N-(1-methoxypropan-2-yl)-2-thiazolamine

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: 315.44

Molecular Weight (Monoisotopic): 315.1405

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 49.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.85

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays