Albanitrile B

ID: ALA4531221

Chembl Id: CHEMBL4531221

PubChem CID: 155545995

Max Phase: Preclinical

Molecular Formula: C17H18N2

Molecular Weight: 250.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H18N2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h6,8-15H2

Standard InChI Key:  OTZPKLCQLBLPKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531221

   ---

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: 250.34

Molecular Weight (Monoisotopic): 250.1470

AlogP: 3.55

#Rotatable Bonds: 7

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: 4.25

CX LogD: 4.25

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: 0.63

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