ID: ALA3349315

Max Phase: Preclinical

Molecular Formula: C23H36O4

Molecular Weight: 376.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H36O4/c1-4-5-15-18-22(27-21(2)24)19-16-13-11-9-7-6-8-10-12-14-17-20-23(25)26-3/h6-7,10-13,16,19,22H,4-5,8-9,14-15,17-18,20H2,1-3H3/b7-6-,12-10-,13-11-,19-16+/t22-/m0/s1

Standard InChI Key:  FNLWSCDJCANMJT-XWYIBKHPSA-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: 376.54

Molecular Weight (Monoisotopic): 376.2614

AlogP: 5.85

#Rotatable Bonds: 15

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.16

Np Likeness Score: 1.79

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