ID: ALA4879140

Max Phase: Preclinical

Molecular Formula: C21H24N2O5S

Molecular Weight: 416.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H24N2O5S/c1-12-9-15-16(10-13(12)2)21-18(20(25)19(15)24)14(3)17(28-21)11-22-5-7-23(8-6-22)29(4,26)27/h9-10H,5-8,11H2,1-4H3

Standard InChI Key:  NEPMYMIKXBRLQC-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: 416.50

Molecular Weight (Monoisotopic): 416.1406

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 87.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.48

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