SID494393

ID: ALA2003820

Chembl Id: CHEMBL2003820

PubChem CID: 363825

Max Phase: Preclinical

Molecular Formula: C32H26O2

Molecular Weight: 442.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1

Standard InChI:  InChI=1S/C32H26O2/c1-2-34-32(33)31-29(25-19-11-5-12-20-25)27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)30(31)26-21-13-6-14-22-26/h3-22,31H,2H2,1H3

Standard InChI Key:  JNDCAELWRTYTCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003820

   Ethyl 2,3,4,5-tetraphenyl-2,4-cyclopentadiene-1-carboxylate

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: 442.56

Molecular Weight (Monoisotopic): 442.1933

AlogP: 7.40

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.29

CX LogD: 7.29

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays