4-(5-(4-Octylphenoxy)-2-oxopentanamido)butanoic acid

ID: ALA4448451

Chembl Id: CHEMBL4448451

PubChem CID: 155519870

Max Phase: Preclinical

Molecular Formula: C23H35NO5

Molecular Weight: 405.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCc1ccc(OCCCC(=O)C(=O)NCCCC(=O)O)cc1

Standard InChI:  InChI=1S/C23H35NO5/c1-2-3-4-5-6-7-10-19-13-15-20(16-14-19)29-18-9-11-21(25)23(28)24-17-8-12-22(26)27/h13-16H,2-12,17-18H2,1H3,(H,24,28)(H,26,27)

Standard InChI Key:  WZQLWABCJJIYQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448451

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.54

Molecular Weight (Monoisotopic): 405.2515

AlogP: 4.30

#Rotatable Bonds: 17

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 5.15

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.16

References

1. Antonopoulou G, Magrioti V, Kokotou MG, Nikolaou A, Barbayianni E, Mouchlis VD, Dennis EA, Kokotos G..  (2016)  2-Oxoamide inhibitors of cytosolic group IVA phospholipase A2 with reduced lipophilicity.,  24  (19): [PMID:27522578] [10.1016/j.bmc.2016.07.057]

Source

Source(1):

• Scientific Literature