16-oxooctadec-9-enoic acid

ID: ALA1256635

Chembl Id: CHEMBL1256635

PubChem CID: 52942805

Max Phase: Preclinical

Molecular Formula: C18H32O3

Molecular Weight: 296.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5H,2,4,6-16H2,1H3,(H,20,21)/b5-3-

Standard InChI Key:  ZWZXISIBMUDZLV-HYXAFXHYSA-N

Alternative Forms

1. Parent:

   

   ALA1256635

   (Z)-16-oxooctadec-9-enoic acid

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: 296.45

Molecular Weight (Monoisotopic): 296.2351

AlogP: 5.29

#Rotatable Bonds: 15

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: 4.99

CX Basic pKa: ┄

CX LogP: 5.60

CX LogD: 3.22

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.33

Np Likeness Score: 1.11

References

1. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y..  (2010)  The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives.,  20  (19): [PMID:20728353] [10.1016/j.bmcl.2010.07.115]

Source

Source(1):

• Scientific Literature