N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)-3-methylbenzenesulfonamide

ID: ALA2146512

Chembl Id: CHEMBL2146512

PubChem CID: 71456327

Max Phase: Preclinical

Molecular Formula: C25H38N4O2S2

Molecular Weight: 490.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C25H38N4O2S2/c1-3-14-29(21-11-12-23-24(17-21)32-25(26)27-23)15-13-19-7-9-20(10-8-19)28-33(30,31)22-6-4-5-18(2)16-22/h4-6,16,19-21,28H,3,7-15,17H2,1-2H3,(H2,26,27)/t19-,20-,21-/m0/s1

Standard InChI Key:  XORMUKFAWRJGAY-ACRUOGEOSA-N

Alternative Forms

1. Parent:

   

   ALA2146512

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

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: 490.74

Molecular Weight (Monoisotopic): 490.2436

AlogP: 4.53

#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: 10.08

CX Basic pKa: 10.79

CX LogP: 4.20

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.73

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