(S)-Benzyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexanamido)acetate

ID: ALA3884026

Chembl Id: CHEMBL3884026

PubChem CID: 134131104

Max Phase: Preclinical

Molecular Formula: C28H36N2O6

Molecular Weight: 496.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C28H36N2O6/c1-3-4-13-24(27(33)29-19-26(32)36-20-22-11-6-5-7-12-22)30-28(34)25(31)14-9-8-10-21-15-17-23(35-2)18-16-21/h5-7,11-12,15-18,24H,3-4,8-10,13-14,19-20H2,1-2H3,(H,29,33)(H,30,34)/t24-/m0/s1

Standard InChI Key:  ZBPVDGHLQPSONK-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3884026

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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: 496.60

Molecular Weight (Monoisotopic): 496.2573

AlogP: 3.51

#Rotatable Bonds: 16

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: 11.74

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.21

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