N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)benzenesulfonamide

ID: ALA2146506

Chembl Id: CHEMBL2146506

PubChem CID: 71460037

Max Phase: Preclinical

Molecular Formula: C24H36N4O2S2

Molecular Weight: 476.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C24H36N4O2S2/c1-2-15-28(20-12-13-22-23(17-20)31-24(25)26-22)16-14-18-8-10-19(11-9-18)27-32(29,30)21-6-4-3-5-7-21/h3-7,18-20,27H,2,8-17H2,1H3,(H2,25,26)/t18-,19-,20-/m0/s1

Standard InChI Key:  JHONPDCCVQMWRL-UFYCRDLUSA-N

Alternative Forms

1. Parent:

   

   ALA2146506

   N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]benzenesulfonamide

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: 476.71

Molecular Weight (Monoisotopic): 476.2280

AlogP: 4.22

#Rotatable Bonds: 9

Polar Surface Area: 88.32

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.05

CX Basic pKa: 10.78

CX LogP: 3.68

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.56

References

1. Chen J, Levant B, Wang S..  (2012)  High-affinity and selective dopamine D₃ receptor full agonists.,  22  (17): [PMID:22871578] [10.1016/j.bmcl.2012.07.003]

Source

Source(1):

• Scientific Literature