(S)-tert-butyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)-4-methylpentanamido)acetate

ID: ALA3884184

Chembl Id: CHEMBL3884184

PubChem CID: 134130559

Max Phase: Preclinical

Molecular Formula: C25H38N2O6

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C25H38N2O6/c1-17(2)15-20(23(30)26-16-22(29)33-25(3,4)5)27-24(31)21(28)10-8-7-9-18-11-13-19(32-6)14-12-18/h11-14,17,20H,7-10,15-16H2,1-6H3,(H,26,30)(H,27,31)/t20-/m0/s1

Standard InChI Key:  JJQOJKUCIWTDGA-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3884184

   ---

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: 462.59

Molecular Weight (Monoisotopic): 462.2730

AlogP: 2.97

#Rotatable Bonds: 13

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.17

References

1. Smyrniotou A, Kokotou MG, Mouchlis VD, Barbayianni E, Kokotos G, Dennis EA, Constantinou-Kokotou V..  (2017)  2-Oxoamides based on dipeptides as selective calcium-independent phospholipase A2 inhibitors.,  25  (3): [PMID:28034646] [10.1016/j.bmc.2016.12.007]

Source

Source(1):

• Scientific Literature