SID17411474

ID: ALA1392564

Chembl Id: CHEMBL1392564

Cas Number: 338405-88-2

PubChem CID: 4322088

Max Phase: Preclinical

Molecular Formula: C15H14Cl2N2O4S

Molecular Weight: 389.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1

Standard InChI:  InChI=1S/C15H14Cl2N2O4S/c1-19(2)24(21,22)23-12-5-3-4-10(8-12)15(20)18-11-6-7-13(16)14(17)9-11/h3-9H,1-2H3,(H,18,20)

Standard InChI Key:  TYXPLGSWKHQTAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392564

   3-[(3,4-dichloroanilino)carbonyl]phenyl-N,N-dimethylsulfamate

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: 389.26

Molecular Weight (Monoisotopic): 388.0051

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays