SID26659296

ID: ALA1309068

Chembl Id: CHEMBL1309068

Cas Number: 620545-79-1

PubChem CID: 2015650

Max Phase: Preclinical

Molecular Formula: C18H14O5S

Molecular Weight: 342.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O

Standard InChI:  InChI=1S/C18H14O5S/c1-24(20,21)23-14-10-11-15-17(12-14)22-16(18(15)19)9-5-8-13-6-3-2-4-7-13/h2-12H,1H3/b8-5+,16-9-

Standard InChI Key:  LLKOIOPUDUDOFR-FJGPGAONSA-N

Alternative Forms

1. Parent:

   

   ALA1309068

   (Z)-3-oxo-2-((E)-3-phenylallylidene)-2,3-dihydrobenzofuran-6-yl methanesulfonate

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: 342.37

Molecular Weight (Monoisotopic): 342.0562

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 69.67

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays