Albanitrile D

ID: ALA4464144

Chembl Id: CHEMBL4464144

PubChem CID: 155529969

Max Phase: Preclinical

Molecular Formula: C17H19NO

Molecular Weight: 253.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCCCCC#CC#CC#CCCCCCC=O

Standard InChI:  InChI=1S/C17H19NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h17H,7-15H2

Standard InChI Key:  ICEBSFZQPYXLHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464144

   ---

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: 253.34

Molecular Weight (Monoisotopic): 253.1467

AlogP: 3.23

#Rotatable Bonds: 8

Polar Surface Area: 40.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.38

Np Likeness Score: 1.23

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