ID: ALA3349313

Max Phase: Preclinical

Molecular Formula: C21H34O3

Molecular Weight: 334.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC

Standard InChI:  InChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t20-/m0/s1

Standard InChI Key:  ZGQAWLCSJFHXDF-QIOBGPQXSA-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: 334.50

Molecular Weight (Monoisotopic): 334.2508

AlogP: 5.28

#Rotatable Bonds: 14

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.20

Np Likeness Score: 1.75

References

1. Haviv F, Ratajczyk JD, DeNet RW, Martin YC, Dyer RD, Carter GW..  (1987)  Structural requirements for the inhibition of 5-lipoxygenase by 15-hydroxyeicosa-5,8,11,13-tetraenoic acid analogues.,  30  (2): [PMID:3806609] [10.1021/jm00385a005]

Source

Source(1):

• Scientific Literature