(S)-tert-Butyl 2-((2-(2-oxo-6-phenylhexanamido)hexyl)oxy)acetate

ID: ALA3884299

Chembl Id: CHEMBL3884299

PubChem CID: 132819917

Max Phase: Preclinical

Molecular Formula: C24H37NO5

Molecular Weight: 419.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](COCC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCc1ccccc1

Standard InChI:  InChI=1S/C24H37NO5/c1-5-6-15-20(17-29-18-22(27)30-24(2,3)4)25-23(28)21(26)16-11-10-14-19-12-8-7-9-13-19/h7-9,12-13,20H,5-6,10-11,14-18H2,1-4H3,(H,25,28)/t20-/m0/s1

Standard InChI Key:  LCHHAKGVPYSZMI-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3884299

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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: 419.56

Molecular Weight (Monoisotopic): 419.2672

AlogP: 4.00

#Rotatable Bonds: 14

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.28

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