SID7967889

ID: ALA1311876

Chembl Id: CHEMBL1311876

PubChem CID: 6603292

Max Phase: Preclinical

Molecular Formula: C16H17ClN2OS

Molecular Weight: 284.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCCC(=O)N1c2ccccc2Sc2ccccc21

Standard InChI:  InChI=1S/C16H16N2OS.ClH/c17-11-5-10-16(19)18-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)18;/h1-4,6-9H,5,10-11,17H2;1H

Standard InChI Key:  NYLJHEYIUSJREZ-UHFFFAOYSA-N

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: 284.38

Molecular Weight (Monoisotopic): 284.0983

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 46.33

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.99

CX LogP: 2.55

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays