SID24800875

ID: ALA1325440

Chembl Id: CHEMBL1325440

PubChem CID: 773112

Max Phase: Preclinical

Molecular Formula: C16H10O5

Molecular Weight: 282.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1

Standard InChI:  InChI=1S/C16H10O5/c1-8-2-4-10(21-8)7-13-14(17)11-5-3-9(16(19)20)6-12(11)15(13)18/h2-7H,1H3,(H,19,20)/b13-7-

Standard InChI Key:  HFBPGPCQLGTIFM-QPEQYQDCSA-N

Alternative Forms

1. Parent:

   

   ALA1325440

   (2Z)-2-[(5-methylfuran-2-yl)methylidene]-1,3-dioxoindene-5-carboxylic acid

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: 282.25

Molecular Weight (Monoisotopic): 282.0528

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 84.58

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays