4-(6-(4-(Hexyloxy)phenyl)-2-oxohexanamido)butanoic acid

ID: ALA4474056

Chembl Id: CHEMBL4474056

PubChem CID: 132601507

Max Phase: Preclinical

Molecular Formula: C22H33NO5

Molecular Weight: 391.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H33NO5/c1-2-3-4-7-17-28-19-14-12-18(13-15-19)9-5-6-10-20(24)22(27)23-16-8-11-21(25)26/h12-15H,2-11,16-17H2,1H3,(H,23,27)(H,25,26)

Standard InChI Key:  ZHDSYFLPWJGJII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474056

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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: 391.51

Molecular Weight (Monoisotopic): 391.2359

AlogP: 3.91

#Rotatable Bonds: 16

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: 4.71

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -0.09

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