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

ID: ALA572709

Chembl Id: CHEMBL572709

PubChem CID: 45483204

Max Phase: Preclinical

Molecular Formula: C31H45N3O6S2

Molecular Weight: 619.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1

Standard InChI:  InChI=1S/C31H45N3O6S2/c1-39-28-14-15-31(30(22-28)40-2)42(37,38)34-27(13-12-25-10-6-7-11-29(25)34)18-21-41(35,36)33-19-16-26(17-20-33)32-23-24-8-4-3-5-9-24/h6-7,10-11,14-15,22,24,26-27,32H,3-5,8-9,12-13,16-21,23H2,1-2H3

Standard InChI Key:  XQDRFXUPGZPPOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA572709

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

2. Alternative Forms:

   

   ALA572709

   N-(cyclohexylmethyl)-1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]piperidin-4-amine;hydrobromide
3. 

   ALA572709

   N-(cyclohexylmethyl)-1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]piperidin-4-amine;hydrochloride

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: 619.85

Molecular Weight (Monoisotopic): 619.2750

AlogP: 4.57

#Rotatable Bonds: 11

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: 10.79

CX LogP: 3.62

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.39

Np Likeness Score: -0.99

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]

2. Smethurst CA, Borthwick JA, Gaines S, Watson S, Green A, Schulz MJ, Burton G, Buson AA, Arban R..  (2011)  The characterization of a novel V1b antagonist lead series.,  21  (1): [PMID:21146408] [10.1016/j.bmcl.2010.11.061]

Source

Source(1):

• Scientific Literature