SID49642657

ID: ALA1366252

Chembl Id: CHEMBL1366252

PubChem CID: 1098514

Max Phase: Preclinical

Molecular Formula: C20H16BrNO5S

Molecular Weight: 462.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12

Standard InChI:  InChI=1S/C20H16BrNO5S/c1-13(23)22(28(25,26)15-8-4-3-5-9-15)19-12-18(21)20(27-14(2)24)17-11-7-6-10-16(17)19/h3-12H,1-2H3

Standard InChI Key:  MTHDJZLMERZSHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1366252

   Acetic acid 4-(acetyl-benzenesulfonyl-amino)-2-bromo-naphthalen-1-yl ester

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: 462.32

Molecular Weight (Monoisotopic): 460.9933

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays