ICOSAPENT

ID: ALA4802124

Chembl Id: CHEMBL4802124

Cas Number: 1553-41-9

PubChem CID: 5282847

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O

Standard InChI:  InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+

Standard InChI Key:  JAZBEHYOTPTENJ-RCHUDCCISA-N

Alternative Forms

1. Parent:

   

   ALA4802124

   Eicosapentaenoic Acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 302.46

Molecular Weight (Monoisotopic): 302.2246

AlogP: 5.99

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.82

CX Basic pKa:

CX LogP: 6.23

CX LogD: 3.69

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.33

Np Likeness Score: 1.12

References

1. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(1):

• IMI-CARE SARS-CoV-2 Data