exocarpic acid

ID: ALA2204412

Chembl Id: CHEMBL2204412

PubChem CID: 5312684

Max Phase: Preclinical

Molecular Formula: C18H26O2

Molecular Weight: 274.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Exocarpic Acid | Exocarpic acid|13E-octadecene-9,11-diynoic acid|(E)-octadec-13-en-9,11-diynoic acid|13-Octadecene-9,11-diynoic acid, (E)-|SCHEMBL44849|SCHEMBL5363302|CHEMBL2204412|CHEBI:191240|LMFA01030556|(13e)-octadec-13-en-9,11-diynoic acid|Q55078361

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

Standard InChI:  InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/b6-5+

Standard InChI Key:  ACHMRCSARDWYGC-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA2204412

   EXOCARPIC 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: 274.40

Molecular Weight (Monoisotopic): 274.1933

AlogP: 4.55

#Rotatable Bonds: 10

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.54

CX Basic pKa:

CX LogP: 5.95

CX LogD: 3.18

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: 2.19

References

1. García A, Bocanegra-García V, Palma-Nicolás JP, Rivera G..  (2012)  Recent advances in antitubercular natural products.,  49  [PMID:22280816] [10.1016/j.ejmech.2011.12.029]

2. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD..  (2021)  Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors.,  224  [PMID:34274831] [10.1016/j.ejmech.2021.113698]

Source

Source(1):

• Scientific Literature