ID: ALA2146507

Max Phase: Preclinical

Molecular Formula: C30H40N4O2S2

Molecular Weight: 552.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C30H40N4O2S2/c1-2-19-34(26-14-17-28-29(21-26)37-30(31)32-28)20-18-22-8-12-25(13-9-22)33-38(35,36)27-15-10-24(11-16-27)23-6-4-3-5-7-23/h3-7,10-11,15-16,22,25-26,33H,2,8-9,12-14,17-21H2,1H3,(H2,31,32)/t22-,25-,26-/m0/s1

Standard InChI Key:  RWXOWUCPWWIGIP-HRNNMHKYSA-N

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

Properties

Molecular Weight: 552.81

Molecular Weight (Monoisotopic): 552.2593

AlogP: 5.89

#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: 10.06

CX Basic pKa: 10.78

CX LogP: 5.33

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.35

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