ID: ALA465240

Max Phase: Preclinical

Molecular Formula: C18H30O3

Molecular Weight: 294.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+

Standard InChI Key:  LUZSWWYKKLTDHU-SIGMCMEVSA-N

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

Properties

Molecular Weight: 294.43

Molecular Weight (Monoisotopic): 294.2195

AlogP: 5.06

#Rotatable Bonds: 14

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 5.60

CX LogD: 2.89

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.28

Np Likeness Score: 1.50

References

1. Kawagishi H, Miyazawa T, Kume H, Arimoto Y, Inakuma T..  (2002)  Aldehyde dehydrogenase inhibitors from the mushroom Clitocybe clavipes.,  65  (11): [PMID:12444711] [10.1021/np020200j]

2. Cantrell CL, Case BP, Mena EE, Kniffin TM, Duke SO, Wedge DE..  (2008)  Isolation and identification of antifungal fatty acids from the basidiomycete Gomphus floccosus.,  56  (13): [PMID:18557621] [10.1021/jf8008662]

Source

Source(1):

• Scientific Literature