SID24834394

ID: ALA2002767

Chembl Id: CHEMBL2002767

PubChem CID: 135519939

Max Phase: Preclinical

Molecular Formula: C11H9BrN2O3S2

Molecular Weight: 361.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O

Standard InChI:  InChI=1S/C11H9BrN2O3S2/c1-17-8-3-6(2-7(12)10(8)16)4-13-14-9(15)5-19-11(14)18/h2-4,16H,5H2,1H3/b13-4+

Standard InChI Key:  CCGVPHHVIDJTAS-YIXHJXPBSA-N

Alternative Forms

1. Parent:

   

   ALA2002767

   ---

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: 361.24

Molecular Weight (Monoisotopic): 359.9238

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 62.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.28

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays