4-(5-(4-(Hexyloxy)phenoxy)-2-oxopentanamido)butanoic acid

ID: ALA4533293

Chembl Id: CHEMBL4533293

PubChem CID: 155547136

Max Phase: Preclinical

Molecular Formula: C21H31NO6

Molecular Weight: 393.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCOc1ccc(OCCCC(=O)C(=O)NCCCC(=O)O)cc1

Standard InChI:  InChI=1S/C21H31NO6/c1-2-3-4-5-15-27-17-10-12-18(13-11-17)28-16-7-8-19(23)21(26)22-14-6-9-20(24)25/h10-13H,2-9,14-16H2,1H3,(H,22,26)(H,24,25)

Standard InChI Key:  ARNVTNLHAGOYHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533293

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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: 393.48

Molecular Weight (Monoisotopic): 393.2151

AlogP: 3.35

#Rotatable Bonds: 16

Polar Surface Area: 101.93

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 0.52

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -0.19

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