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

ID: ALA4593989

Chembl Id: CHEMBL4593989

PubChem CID: 132601509

Max Phase: Preclinical

Molecular Formula: C22H33NO6

Molecular Weight: 407.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H33NO6/c1-2-3-4-7-16-28-18-11-13-19(14-12-18)29-17-8-9-20(24)22(27)23-15-6-5-10-21(25)26/h11-14H,2-10,15-17H2,1H3,(H,23,27)(H,25,26)

Standard InChI Key:  IQBKTCRXVYAABS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4593989

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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: 407.51

Molecular Weight (Monoisotopic): 407.2308

AlogP: 3.74

#Rotatable Bonds: 17

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: 4.03

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.14

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