ID: ALA4848897

Max Phase: Preclinical

Molecular Formula: C18H19NO3

Molecular Weight: 297.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN(C)C)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C18H19NO3/c1-9-6-12-13(7-10(9)2)18-15(17(21)16(12)20)11(3)14(22-18)8-19(4)5/h6-7H,8H2,1-5H3

Standard InChI Key:  GBKIZHGRVVQMCN-UHFFFAOYSA-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: 297.35

Molecular Weight (Monoisotopic): 297.1365

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 50.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.73

CX LogP: 3.38

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.29

References

1. Gong Q, Yu Q, Wang N, Hu J, Wang P, Yang F, Li T, You Q, Li X, Zhang X..  (2021)  Application of cation-π interactions in enzyme-substrate binding: Design, synthesis, biological evaluation, and molecular dynamics insights of novel hydrophilic substrates for NQO1.,  221  [PMID:33984806] [10.1016/j.ejmech.2021.113515]

Source

Source(1):

• Scientific Literature