SID24810614

ID: ALA1428684

Chembl Id: CHEMBL1428684

PubChem CID: 16193169

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O6S

Molecular Weight: 296.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C13H13ClN2O2S.C2H2O4/c1-3-18-12(17)11-8(2)15-13(19-11)16-10-7-5-4-6-9(10)14;3-1(4)2(5)6/h4-7H,3H2,1-2H3,(H,15,16);(H,3,4)(H,5,6)

Standard InChI Key:  PKPFLRGUVQYXLB-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: 296.78

Molecular Weight (Monoisotopic): 296.0386

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.66

CX Basic pKa: 0.12

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -2.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays