Albanitrile A

ID: ALA4578324

Chembl Id: CHEMBL4578324

PubChem CID: 155564589

Max Phase: Preclinical

Molecular Formula: C18H20N2

Molecular Weight: 264.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCCCCC#CC#CC#CCCCCCCC#N

Standard InChI:  InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2

Standard InChI Key:  URGAWGKHURDNMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578324

   ---

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: 264.37

Molecular Weight (Monoisotopic): 264.1626

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 47.58

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: 0.60

References

1. Sala S, Fromont J, Gomez O, Vuong D, Lacey E, Flematti GR..  (2019)  Albanitriles A-G: Antiprotozoal Polyacetylene Nitriles from a Mycale Marine Sponge.,  82  (12): [PMID:31833368] [10.1021/acs.jnatprod.9b00840]

Source

Source(1):

• Scientific Literature