(5R)-3-(hexadeca-11Z,15-diene-7,9-diynyl)-5-methylfuran-2-one

ID: ALA4163125

Chembl Id: CHEMBL4163125

PubChem CID: 145958511

Max Phase: Preclinical

Molecular Formula: C21H26O2

Molecular Weight: 310.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCC/C=C\C#CC#CCCCCCCC1=C[C@@H](C)OC1=O

Standard InChI:  InChI=1S/C21H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h3,6-7,18-19H,1,4-5,12-17H2,2H3/b7-6-/t19-/m1/s1

Standard InChI Key:  QJJGQLADYJUOHS-LIXSYLKWSA-N

Alternative Forms

1. Parent:

   

   ALA4163125

   ---

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: 310.44

Molecular Weight (Monoisotopic): 310.1933

AlogP: 4.73

#Rotatable Bonds: 9

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.27

Np Likeness Score: 3.33

References

1. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M..  (2018)  Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii.,  81  (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209]

Source

Source(1):

• Scientific Literature