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

ID: ALA2146513

Chembl Id: CHEMBL2146513

PubChem CID: 71461743

Max Phase: Preclinical

Molecular Formula: C27H42N4O2S2

Molecular Weight: 518.79

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H42N4O2S2/c1-4-16-31(23-11-14-25-26(18-23)34-27(28)29-25)17-15-20-5-9-22(10-6-20)30-35(32,33)24-12-7-21(8-13-24)19(2)3/h7-8,12-13,19-20,22-23,30H,4-6,9-11,14-18H2,1-3H3,(H2,28,29)/t20-,22-,23-/m0/s1

Standard InChI Key:  LIQHEVUUUUUOCC-PMVMPFDFSA-N

Alternative Forms

1. Parent:

   

   ALA2146513

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

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: 518.79

Molecular Weight (Monoisotopic): 518.2749

AlogP: 5.35

#Rotatable Bonds: 10

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: 10.18

CX Basic pKa: 10.84

CX LogP: 5.11

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.45

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