ID: ALA495327

Max Phase: Preclinical

Molecular Formula: C29H38N4OS

Molecular Weight: 490.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C29H38N4OS/c1-2-16-33(25-13-14-26-27(19-25)35-29(30)32-26)17-15-20-7-11-24(12-8-20)31-28(34)23-10-9-21-5-3-4-6-22(21)18-23/h3-6,9-10,18,20,24-25H,2,7-8,11-17,19H2,1H3,(H2,30,32)(H,31,34)/t20-,24-,25-/m0/s1

Standard InChI Key:  QKVIHOUAEYBMIJ-OPXMRZJTSA-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: 490.72

Molecular Weight (Monoisotopic): 490.2766

AlogP: 5.83

#Rotatable Bonds: 8

Polar Surface Area: 71.25

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.66

CX LogP: 5.80

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.21

References

1. Chen J, Collins GT, Zhang J, Yang CY, Levant B, Woods J, Wang S..  (2008)  Design, synthesis, and evaluation of potent and selective ligands for the dopamine 3 (D3) receptor with a novel in vivo behavioral profile.,  51  (19): [PMID:18785726] [10.1021/jm800471h]

2. 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]

3. Chen J, Collins GT, Levant B, Woods J, Deschamps JR, Wang S..  (2011)  CJ-1639: A Potent and Highly Selective Dopamine D3 Receptor Full Agonist.,  2  (8): [PMID:22125662] [10.1021/ml200100t]

Source

Source(1):

• Scientific Literature