ID: ALA4856157

Max Phase: Preclinical

Molecular Formula: C25H30N2O4

Molecular Weight: 422.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN3CCC(N4CCOCC4)CC3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C25H30N2O4/c1-15-12-19-20(13-16(15)2)25-22(24(29)23(19)28)17(3)21(31-25)14-26-6-4-18(5-7-26)27-8-10-30-11-9-27/h12-13,18H,4-11,14H2,1-3H3

Standard InChI Key:  GIOVVAYEYGBCRL-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: 422.53

Molecular Weight (Monoisotopic): 422.2206

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 62.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.26

CX LogP: 3.19

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.31

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