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

ID: ALA2146514

Chembl Id: CHEMBL2146514

PubChem CID: 71451015

Max Phase: Preclinical

Molecular Formula: C28H44N4O2S2

Molecular Weight: 532.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C28H44N4O2S2/c1-5-17-32(23-12-15-25-26(19-23)35-27(29)30-25)18-16-20-6-10-22(11-7-20)31-36(33,34)24-13-8-21(9-14-24)28(2,3)4/h8-9,13-14,20,22-23,31H,5-7,10-12,15-19H2,1-4H3,(H2,29,30)/t20-,22-,23-/m0/s1

Standard InChI Key:  NTNSNTUTHBSPEL-PMVMPFDFSA-N

Alternative Forms

1. Parent:

   

   ALA2146514

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

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: 532.82

Molecular Weight (Monoisotopic): 532.2906

AlogP: 5.52

#Rotatable Bonds: 9

Polar Surface Area: 88.32

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.17

CX Basic pKa: 10.83

CX LogP: 5.26

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.54

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