ID: ALA273299

Max Phase: Preclinical

Molecular Formula: C20H24ClN3O7S

Molecular Weight: 485.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(OC)cc1OC

Standard InChI:  InChI=1S/C20H24ClN3O7S/c1-22-20(26)24-32(27,28)18-9-12(16(30-3)11-17(18)31-4)7-8-23-19(25)14-10-13(21)5-6-15(14)29-2/h5-6,9-11H,7-8H2,1-4H3,(H,23,25)(H2,22,24,26)

Standard InChI Key:  UZKHHDXNANOVEG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 485.95

Molecular Weight (Monoisotopic): 485.1023

AlogP: 1.96

#Rotatable Bonds: 9

Polar Surface Area: 132.06

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 1.68

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.15

References

1. Englert HC, Gerlach U, Goegelein H, Hartung J, Heitsch H, Mania D, Scheidler S..  (2001)  Cardioselective K(ATP) channel blockers derived from a new series of m-anisamidoethylbenzenesulfonylthioureas.,  44  (7): [PMID:11297455] [10.1021/jm000985v]

Source

Source(1):

• Scientific Literature