(S)-2-(2-(6-(Naphthalen-2-yl)-2-oxohexanamido)hexa-namido)acetic acid

ID: ALA3883804

Chembl Id: CHEMBL3883804

PubChem CID: 134130182

Max Phase: Preclinical

Molecular Formula: C24H30N2O5

Molecular Weight: 426.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30N2O5/c1-2-3-11-20(23(30)25-16-22(28)29)26-24(31)21(27)12-7-4-8-17-13-14-18-9-5-6-10-19(18)15-17/h5-6,9-10,13-15,20H,2-4,7-8,11-12,16H2,1H3,(H,25,30)(H,26,31)(H,28,29)/t20-/m0/s1

Standard InChI Key:  ICAXKNLHNZWDRT-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3883804

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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: 426.51

Molecular Weight (Monoisotopic): 426.2155

AlogP: 3.00

#Rotatable Bonds: 13

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 0.07

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