ID: ALA4867672

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN3CCCCC3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C21H23NO3/c1-12-9-15-16(10-13(12)2)21-18(20(24)19(15)23)14(3)17(25-21)11-22-7-5-4-6-8-22/h9-10H,4-8,11H2,1-3H3

Standard InChI Key:  IBKVZYOXRJEDRZ-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: 337.42

Molecular Weight (Monoisotopic): 337.1678

AlogP: 4.24

#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: 7.07

CX LogP: 4.23

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 0.05

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