4-Heptyloxy-3-(3,3,3-trifluoro-2-oxo-propyl)-benzoic acid

ID: ALA31185

Chembl Id: CHEMBL31185

PubChem CID: 44280631

Max Phase: Preclinical

Molecular Formula: C17H21F3O4

Molecular Weight: 346.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCOc1ccc(C(=O)O)cc1CC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C17H21F3O4/c1-2-3-4-5-6-9-24-14-8-7-12(16(22)23)10-13(14)11-15(21)17(18,19)20/h7-8,10H,2-6,9,11H2,1H3,(H,22,23)

Standard InChI Key:  UEAQNGIIMSANRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA31185

   4-Heptyloxy-3-(3,3,3-trifluoro-2-oxo-propyl)-benzoic 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: 346.35

Molecular Weight (Monoisotopic): 346.1392

AlogP: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.15

References

1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL.  (1997)  Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2,  7  (11): [10.1016/S0960-894X(97)00246-1]

Source

Source(1):

• Scientific Literature