SID17412457

ID: ALA1511796

Chembl Id: CHEMBL1511796

PubChem CID: 2055404

Max Phase: Preclinical

Molecular Formula: C16H17ClN2S2

Molecular Weight: 336.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1

Standard InChI:  InChI=1S/C16H17ClN2S2/c17-14-8-6-13(7-9-14)12-21-11-10-18-16(20)19-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,18,19,20)

Standard InChI Key:  WANGGFFCJVYDSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511796

   1-{2-[(4-Chlorobenzyl)sulfanyl]ethyl}-3-phenylthiourea

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: 336.91

Molecular Weight (Monoisotopic): 336.0522

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays