(S)-tert-Butyl 2-(2-(6-(naphthalen-2-yl)-2-oxohexanamido)hexanamido)acetate

ID: ALA3885051

Chembl Id: CHEMBL3885051

PubChem CID: 132819910

Max Phase: Preclinical

Molecular Formula: C28H38N2O5

Molecular Weight: 482.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H38N2O5/c1-5-6-14-23(26(33)29-19-25(32)35-28(2,3)4)30-27(34)24(31)15-10-7-11-20-16-17-21-12-8-9-13-22(21)18-20/h8-9,12-13,16-18,23H,5-7,10-11,14-15,19H2,1-4H3,(H,29,33)(H,30,34)/t23-/m0/s1

Standard InChI Key:  YMHIAFBSKARVCK-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA3885051

   ---

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: 482.62

Molecular Weight (Monoisotopic): 482.2781

AlogP: 4.25

#Rotatable Bonds: 13

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: 11.99

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.12

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