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

ID: ALA2146509

Chembl Id: CHEMBL2146509

PubChem CID: 71451014

Max Phase: Preclinical

Molecular Formula: C25H38N4O3S2

Molecular Weight: 506.74

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H38N4O3S2/c1-3-15-29(20-8-13-23-24(17-20)33-25(26)27-23)16-14-18-4-6-19(7-5-18)28-34(30,31)22-11-9-21(32-2)10-12-22/h9-12,18-20,28H,3-8,13-17H2,1-2H3,(H2,26,27)/t18-,19-,20-/m0/s1

Standard InChI Key:  XNUFVRJZHRSFOO-UFYCRDLUSA-N

Alternative Forms

1. Parent:

   

   ALA2146509

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

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: 506.74

Molecular Weight (Monoisotopic): 506.2385

AlogP: 4.23

#Rotatable Bonds: 10

Polar Surface Area: 97.55

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.24

CX Basic pKa: 10.87

CX LogP: 3.75

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.46

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