SID26725814

ID: ALA1532491

Chembl Id: CHEMBL1532491

PubChem CID: 54677747

Max Phase: Preclinical

Molecular Formula: C25H14O7

Molecular Weight: 426.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21

Standard InChI:  InChI=1S/C25H14O7/c26-12-9-10-13-18(11-12)30-23-15-6-2-4-8-17(15)32-25(29)21(23)19(13)20-22(27)14-5-1-3-7-16(14)31-24(20)28/h1-11,19,26-27H/t19-/m1/s1

Standard InChI Key:  AFUYGYGEPFCEIX-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA1532491

   10-Hydroxy-7-(4-hydroxy-2-oxo-2H-chromen-3-yl)-7H-chromeno[4,3-b]chromen-6-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: 426.38

Molecular Weight (Monoisotopic): 426.0740

AlogP: 4.60

#Rotatable Bonds: 1

Polar Surface Area: 110.11

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.01

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 0.63

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: 0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays