S-Benzothiazoylcycteine

ID: ALA2074983

Cas Number: 399-82-6

PubChem CID: 119392

Product Number: S344647, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H10N2O2S2

Molecular Weight: 254.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CSc1nc2ccccc2s1)C(=O)O

Standard InChI:  InChI=1S/C10H10N2O2S2/c11-6(9(13)14)5-15-10-12-7-3-1-2-4-8(7)16-10/h1-4,6H,5,11H2,(H,13,14)/t6-/m0/s1

Standard InChI Key:  KRBPTLCTECPKGY-LURJTMIESA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.1268    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    0.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  1
  5  8  2  0
  1  9  1  0
  1 12  2  0
  9 10  1  0
 11 12  1  0
 10 13  1  0
 10 11  2  0
 16 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074983

   S-2-Benzothiazolyl-L-cysteine

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: 254.34

Molecular Weight (Monoisotopic): 254.0184

AlogP: 1.80

#Rotatable Bonds: 4

Polar Surface Area: 76.21

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.30

CX Basic pKa: 9.00

CX LogP: -0.20

CX LogD: -0.21

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -1.29

References

1. Groves CE, Muñoz L, Bahn A, Burckhardt G, Wright SH..  (2003)  Interaction of cysteine conjugates with human and rabbit organic anion transporter 1.,  304  (1): [PMID:12538807] [10.1124/jpet.102.043455]

Source

Source(1):

• TP-search Transporter Database