N-cyclobutyl-1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)piperidin-4-amine

ID: ALA576341

Chembl Id: CHEMBL576341

PubChem CID: 45483202

Max Phase: Preclinical

Molecular Formula: C28H39N3O6S2

Molecular Weight: 577.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC3CCC3)CC2)c(OC)c1

Standard InChI:  InChI=1S/C28H39N3O6S2/c1-36-25-12-13-28(27(20-25)37-2)39(34,35)31-24(11-10-21-6-3-4-9-26(21)31)16-19-38(32,33)30-17-14-23(15-18-30)29-22-7-5-8-22/h3-4,6,9,12-13,20,22-24,29H,5,7-8,10-11,14-19H2,1-2H3

Standard InChI Key:  YLVPPCIRFCDKTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA576341

   N-cyclobutyl-1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)piperidin-4-amine

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

Calculated Properties

Molecular Weight: 577.77

Molecular Weight (Monoisotopic): 577.2280

AlogP: 3.54

#Rotatable Bonds: 10

Polar Surface Area: 105.25

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 2.42

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.46

Np Likeness Score: -1.08

References

1. Scott JD, Miller MW, Li SW, Lin SI, Vaccaro HA, Hong L, Mullins DE, Guzzi M, Weinstein J, Hodgson RA, Varty GB, Stamford AW, Chan TY, McKittrick BA, Greenlee WJ, Priestley T, Parker EM..  (2009)  Tetrahydroquinoline sulfonamides as vasopressin 1b receptor antagonists.,  19  (21): [PMID:19800231] [10.1016/j.bmcl.2009.09.050]

Source

Source(1):

• Scientific Literature