(S)-tert-butyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexyloxy)acetate

ID: ALA3883570

Chembl Id: CHEMBL3883570

PubChem CID: 132819919

Max Phase: Preclinical

Molecular Formula: C25H39NO6

Molecular Weight: 449.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H39NO6/c1-6-7-11-20(17-31-18-23(28)32-25(2,3)4)26-24(29)22(27)12-9-8-10-19-13-15-21(30-5)16-14-19/h13-16,20H,6-12,17-18H2,1-5H3,(H,26,29)/t20-/m0/s1

Standard InChI Key:  ATHAPIMHHXHHNE-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3883570

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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: 449.59

Molecular Weight (Monoisotopic): 449.2777

AlogP: 4.01

#Rotatable Bonds: 15

Polar Surface Area: 90.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -0.02

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