(S)-tert-butyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)-3-methylbutanamido)acetate

ID: ALA3884235

Chembl Id: CHEMBL3884235

PubChem CID: 134131126

Max Phase: Preclinical

Molecular Formula: C24H36N2O6

Molecular Weight: 448.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H36N2O6/c1-16(2)21(23(30)25-15-20(28)32-24(3,4)5)26-22(29)19(27)10-8-7-9-17-11-13-18(31-6)14-12-17/h11-14,16,21H,7-10,15H2,1-6H3,(H,25,30)(H,26,29)/t21-/m0/s1

Standard InChI Key:  QSSOAPVYSXQGOR-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3884235

   ---

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: 448.56

Molecular Weight (Monoisotopic): 448.2573

AlogP: 2.58

#Rotatable Bonds: 12

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: 11.84

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.31

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