SID26725442

ID: ALA1333824

Chembl Id: CHEMBL1333824

PubChem CID: 16745664

Max Phase: Preclinical

Molecular Formula: C21H24O7

Molecular Weight: 388.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1

Standard InChI:  InChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3

Standard InChI Key:  ZRVYBMPHJCOKOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1333824

   [3-(4-Methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate

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: 388.42

Molecular Weight (Monoisotopic): 388.1522

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 95.97

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: 1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays