N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)naphthalene-1-sulfonamide

ID: ALA2146505

Chembl Id: CHEMBL2146505

PubChem CID: 71456325

Max Phase: Preclinical

Molecular Formula: C28H38N4O2S2

Molecular Weight: 526.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C28H38N4O2S2/c1-2-17-32(23-14-15-25-26(19-23)35-28(29)30-25)18-16-20-10-12-22(13-11-20)31-36(33,34)27-9-5-7-21-6-3-4-8-24(21)27/h3-9,20,22-23,31H,2,10-19H2,1H3,(H2,29,30)/t20-,22-,23-/m0/s1

Standard InChI Key:  NCPLEYDOVGXJBT-PMVMPFDFSA-N

Alternative Forms

1. Parent:

   

   ALA2146505

   N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-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: 526.77

Molecular Weight (Monoisotopic): 526.2436

AlogP: 5.38

#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: 9.84

CX Basic pKa: 10.73

CX LogP: 4.60

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.42

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