(S)-tert-butyl 2-(2-(6-(naphthalen-2-yl)-2-oxohexanamido)hexyloxy)acetate

ID: ALA3885463

Chembl Id: CHEMBL3885463

PubChem CID: 134130310

Max Phase: Preclinical

Molecular Formula: C28H39NO5

Molecular Weight: 469.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H39NO5/c1-5-6-14-24(19-33-20-26(31)34-28(2,3)4)29-27(32)25(30)15-10-7-11-21-16-17-22-12-8-9-13-23(22)18-21/h8-9,12-13,16-18,24H,5-7,10-11,14-15,19-20H2,1-4H3,(H,29,32)/t24-/m0/s1

Standard InChI Key:  YWCYBFKGBXQRLN-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3885463

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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: 469.62

Molecular Weight (Monoisotopic): 469.2828

AlogP: 5.16

#Rotatable Bonds: 14

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.01

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