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

ID: ALA2146515

Chembl Id: CHEMBL2146515

PubChem CID: 71454604

Max Phase: Preclinical

Molecular Formula: C23H34ClN5O2S2

Molecular Weight: 512.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)nc2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C23H34ClN5O2S2/c1-2-12-29(18-7-9-20-21(14-18)32-23(25)27-20)13-11-16-3-5-17(6-4-16)28-33(30,31)19-8-10-22(24)26-15-19/h8,10,15-18,28H,2-7,9,11-14H2,1H3,(H2,25,27)/t16-,17-,18-/m0/s1

Standard InChI Key:  AIOKEANDVCXDGT-BZSNNMDCSA-N

Alternative Forms

1. Parent:

   

   ALA2146515

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

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: 512.15

Molecular Weight (Monoisotopic): 511.1842

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 101.21

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.99

CX Basic pKa: 10.67

CX LogP: 3.01

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.78

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