(S)-ethyl 2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexyloxy)acetate

ID: ALA3884127

Chembl Id: CHEMBL3884127

PubChem CID: 134131536

Max Phase: Preclinical

Molecular Formula: C23H35NO6

Molecular Weight: 421.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35NO6/c1-4-6-10-19(16-29-17-22(26)30-5-2)24-23(27)21(25)11-8-7-9-18-12-14-20(28-3)15-13-18/h12-15,19H,4-11,16-17H2,1-3H3,(H,24,27)/t19-/m0/s1

Standard InChI Key:  ZSTJVLUHYBWKKD-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3884127

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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: 421.53

Molecular Weight (Monoisotopic): 421.2464

AlogP: 3.23

#Rotatable Bonds: 16

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: 12.53

CX Basic pKa: ┄

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.25

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