(S)-tert-Butyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexanamido)acetate

ID: ALA3883781

Chembl Id: CHEMBL3883781

PubChem CID: 132819911

Max Phase: Preclinical

Molecular Formula: C25H38N2O6

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C25H38N2O6/c1-6-7-11-20(23(30)26-17-22(29)33-25(2,3)4)27-24(31)21(28)12-9-8-10-18-13-15-19(32-5)16-14-18/h13-16,20H,6-12,17H2,1-5H3,(H,26,30)(H,27,31)/t20-/m0/s1

Standard InChI Key:  PJEYXAHAPWFAMC-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3883781

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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: 3.11

#Rotatable Bonds: 14

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: 4.05

CX LogD: 4.05

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.14

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