(S)-Ethyl 2-(2-(6-(naphthalen-2-yl)-2-oxohexanamido)hexanamido)acetate

ID: ALA3883811

Chembl Id: CHEMBL3883811

PubChem CID: 134130545

Max Phase: Preclinical

Molecular Formula: C26H34N2O5

Molecular Weight: 454.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)C(=O)CCCCc1ccc2ccccc2c1)C(=O)NCC(=O)OCC

Standard InChI:  InChI=1S/C26H34N2O5/c1-3-5-13-22(25(31)27-18-24(30)33-4-2)28-26(32)23(29)14-9-6-10-19-15-16-20-11-7-8-12-21(20)17-19/h7-8,11-12,15-17,22H,3-6,9-10,13-14,18H2,1-2H3,(H,27,31)(H,28,32)/t22-/m0/s1

Standard InChI Key:  MTDSEYQDTLDWGW-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA3883811

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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: 454.57

Molecular Weight (Monoisotopic): 454.2468

AlogP: 3.48

#Rotatable Bonds: 14

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.93

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.18

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