ID: ALA4858839

Max Phase: Preclinical

Molecular Formula: C20H21NO4

Molecular Weight: 339.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN3CCOCC3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C20H21NO4/c1-11-8-14-15(9-12(11)2)20-17(19(23)18(14)22)13(3)16(25-20)10-21-4-6-24-7-5-21/h8-9H,4-7,10H2,1-3H3

Standard InChI Key:  DMAMZIQXNLVNKX-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: 339.39

Molecular Weight (Monoisotopic): 339.1471

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 59.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.91

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.15

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