Ethyl 4-(6-(4-(hexyloxy)phenyl)-2-oxohexanamido)butanoate

ID: ALA4470876

Chembl Id: CHEMBL4470876

PubChem CID: 132601508

Max Phase: Preclinical

Molecular Formula: C24H37NO5

Molecular Weight: 419.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H37NO5/c1-3-5-6-9-19-30-21-16-14-20(15-17-21)11-7-8-12-22(26)24(28)25-18-10-13-23(27)29-4-2/h14-17H,3-13,18-19H2,1-2H3,(H,25,28)

Standard InChI Key:  KMUXCZOZFZFUME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470876

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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: 419.56

Molecular Weight (Monoisotopic): 419.2672

AlogP: 4.39

#Rotatable Bonds: 17

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: 13.30

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.24

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