SID3715843

ID: ALA1312711

Chembl Id: CHEMBL1312711

Cas Number: 847939-23-5

PubChem CID: 2674365

Max Phase: Preclinical

Molecular Formula: C23H24N2O6S

Molecular Weight: 456.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1

Standard InChI:  InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3

Standard InChI Key:  HJVYLFAPJPGKEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1312711

   1-[4-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethan-1-one

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: 456.52

Molecular Weight (Monoisotopic): 456.1355

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 89.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays