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

ID: ALA2146510

Chembl Id: CHEMBL2146510

PubChem CID: 71454603

Max Phase: Preclinical

Molecular Formula: C24H35ClN4O2S2

Molecular Weight: 511.16

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H35ClN4O2S2/c1-2-14-29(20-9-12-22-23(16-20)32-24(26)27-22)15-13-17-3-7-19(8-4-17)28-33(30,31)21-10-5-18(25)6-11-21/h5-6,10-11,17,19-20,28H,2-4,7-9,12-16H2,1H3,(H2,26,27)/t17-,19-,20-/m0/s1

Standard InChI Key:  NIWDWBQBYKYOEX-IHPCNDPISA-N

Alternative Forms

1. Parent:

   

   ALA2146510

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

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: 511.16

Molecular Weight (Monoisotopic): 510.1890

AlogP: 4.88

#Rotatable Bonds: 9

Polar Surface Area: 88.32

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.58

CX Basic pKa: 10.70

CX LogP: 4.14

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.66

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