ID: ALA4644773

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1

Standard InChI:  InChI=1S/C18H20N2O2/c19-18(21)17-11-10-16(20-17)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H2,19,21)/t16-,17+/m1/s1

Standard InChI Key:  OKBUYONUIPCSBT-SJORKVTESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 296.37

Molecular Weight (Monoisotopic): 296.1525

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 64.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.84

CX LogP: 2.45

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -0.14

References

1. Witty DR, Alvaro G, Derjean D, Giblin GMP, Gunn K, Large C, Macpherson DT, Morisset V, Owen D, Palmer J, Rugiero F, Tate S, Hinckley CA, Naik H..  (2020)  Discovery of Vixotrigine: A Novel Use-Dependent Sodium Channel Blocker for the Treatment of Trigeminal Neuralgia.,  11  (9): [PMID:32945812] [10.1021/acsmedchemlett.0c00263]

Source

Source(1):

• Scientific Literature