ID: ALA4859343

Max Phase: Preclinical

Molecular Formula: C22H26N2O4

Molecular Weight: 382.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN3CCN(CCO)CC3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C22H26N2O4/c1-13-10-16-17(11-14(13)2)22-19(21(27)20(16)26)15(3)18(28-22)12-24-6-4-23(5-7-24)8-9-25/h10-11,25H,4-9,12H2,1-3H3

Standard InChI Key:  NTTFDYCFRYWUGR-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: 382.46

Molecular Weight (Monoisotopic): 382.1893

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 73.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.97

CX LogP: 2.54

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -0.02

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