(R)-N-4'-((3''-Trifluoromethoxy)phenoxy)benzyl 2-N-Acetamido-3-methoxypropionamide

ID: ALA3589861

Chembl Id: CHEMBL3589861

PubChem CID: 122181166

Max Phase: Preclinical

Molecular Formula: C20H21F3N2O5

Molecular Weight: 426.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@@H](NC(C)=O)C(=O)NCc1ccc(Oc2cccc(OC(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C20H21F3N2O5/c1-13(26)25-18(12-28-2)19(27)24-11-14-6-8-15(9-7-14)29-16-4-3-5-17(10-16)30-20(21,22)23/h3-10,18H,11-12H2,1-2H3,(H,24,27)(H,25,26)/t18-/m1/s1

Standard InChI Key:  ONVRHNBKAGPMCS-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA3589861

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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: 426.39

Molecular Weight (Monoisotopic): 426.1403

AlogP: 3.14

#Rotatable Bonds: 9

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.81

References

1. Torregrosa R, Yang XF, Dustrude ET, Cummins TR, Khanna R, Kohn H..  (2015)  Chimeric derivatives of functionalized amino acids and α-aminoamides: compounds with anticonvulsant activity in seizure models and inhibitory actions on central, peripheral, and cardiac isoforms of voltage-gated sodium channels.,  23  (13): [PMID:25922183] [10.1016/j.bmc.2015.04.014]

Source

Source(1):

• Scientific Literature