S-(N-Benzylthiocarbamoyl)-L-Cysteine

ID: ALA1909076

Chembl Id: CHEMBL1909076

PubChem CID: 7043232

Max Phase: Preclinical

Molecular Formula: C11H14N2O2S2

Molecular Weight: 270.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H](CSC(=S)NCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C11H14N2O2S2/c12-9(10(14)15)7-17-11(16)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m1/s1

Standard InChI Key:  RSTSYGXUDMJEFP-SECBINFHSA-N

Alternative Forms

1. Parent:

   

   ALA1909076

   (2S)-2-amino-3-(benzylcarbamothioylsulfanyl)propanoic acid

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: 270.38

Molecular Weight (Monoisotopic): 270.0497

AlogP: 1.21

#Rotatable Bonds: 5

Polar Surface Area: 75.35

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.25

CX Basic pKa: 8.46

CX LogP: -0.44

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -0.37

References

1. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

Source

Source(1):

• DrugMatrix