Ethyl 4-(5-(4-octylphenoxy)-2-oxopentanamido)butanoate

ID: ALA4583033

Chembl Id: CHEMBL4583033

PubChem CID: 155566010

Max Phase: Preclinical

Molecular Formula: C25H39NO5

Molecular Weight: 433.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H39NO5/c1-3-5-6-7-8-9-12-21-15-17-22(18-16-21)31-20-11-13-23(27)25(29)26-19-10-14-24(28)30-4-2/h15-18H,3-14,19-20H2,1-2H3,(H,26,29)

Standard InChI Key:  MCEWEKKGIFHUFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583033

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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: 433.59

Molecular Weight (Monoisotopic): 433.2828

AlogP: 4.78

#Rotatable Bonds: 18

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: -0.30

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