(S)-5-Ethoxy-5-oxo-4-(2-oxohexadecanamido)pentanoic acid

ID: ALA3770070

Chembl Id: CHEMBL3770070

PubChem CID: 127025683

Max Phase: Preclinical

Molecular Formula: C23H41NO6

Molecular Weight: 427.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)O)C(=O)OCC

Standard InChI:  InChI=1S/C23H41NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(25)22(28)24-19(17-18-21(26)27)23(29)30-4-2/h19H,3-18H2,1-2H3,(H,24,28)(H,26,27)/t19-/m0/s1

Standard InChI Key:  OEODCWGWZGQXHV-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3770070

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.58

Molecular Weight (Monoisotopic): 427.2934

AlogP: 4.56

#Rotatable Bonds: 20

Polar Surface Area: 109.77

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.05

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 2.58

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.17

Np Likeness Score: 0.19

References

1. Vasilakaki S, Barbayianni E, Leonis G, Papadopoulos MG, Mavromoustakos T, Gelb MH, Kokotos G..  (2016)  Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations.,  24  (8): [PMID:26970660] [10.1016/j.bmc.2016.02.040]

Source

Source(1):

• Scientific Literature