SID17511669

ID: ALA1585740

Chembl Id: CHEMBL1585740

PubChem CID: 766079

Max Phase: Preclinical

Molecular Formula: C14H12O5

Molecular Weight: 260.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C14H12O5/c1-7(15)11(8(2)16)14(19)12(17)9-5-3-4-6-10(9)13(14)18/h3-6,11,19H,1-2H3

Standard InChI Key:  UNWNYZDNRAAMSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1585740

   2-(1-Acetyl-2-oxo-propyl)-2-hydroxy-indan-1,3-dione

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: 260.25

Molecular Weight (Monoisotopic): 260.0685

AlogP: 0.59

#Rotatable Bonds: 3

Polar Surface Area: 88.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 0.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays