(Z)-14-methylpentadec-9-enoic acid

ID: ALA5283864

Chembl Id: CHEMBL5283864

Max Phase: Preclinical

Molecular Formula: C16H30O2

Molecular Weight: 254.41

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18)/b7-5-

Standard InChI Key:  YRYADTKRRRPFOA-ALCCZGGFSA-N

Alternative Forms

1. Parent:

   

   ALA5283864

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 254.41

Molecular Weight (Monoisotopic): 254.2246

AlogP: 5.18

#Rotatable Bonds: 12

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa:

CX LogP: 5.74

CX LogD: 3.36

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.38

Np Likeness Score: 1.20

References

1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature