SID22400444

ID: ALA1481938

Chembl Id: CHEMBL1481938

PubChem CID: 838788

Max Phase: Preclinical

Molecular Formula: C18H14O4

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc2c(C)c(C(=O)c3ccccc3)oc2cc1O

Standard InChI:  InChI=1S/C18H14O4/c1-10-13-8-14(11(2)19)15(20)9-16(13)22-18(10)17(21)12-6-4-3-5-7-12/h3-9,20H,1-2H3

Standard InChI Key:  PQJFCVNRDWTZGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1481938

   1-(2-Benzoyl-6-hydroxy-3-methyl-1-benzofuran-5-yl)ethanone

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: 294.31

Molecular Weight (Monoisotopic): 294.0892

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 67.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.38

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays