ID: ALA2146503

Max Phase: Preclinical

Molecular Formula: C28H38N6O2S

Molecular Weight: 522.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C28H38N6O2S/c1-3-14-34(23-11-12-24-25(17-23)37-28(29)32-24)15-13-19-7-9-22(10-8-19)31-27(35)21-6-4-5-20(16-21)26-30-18(2)36-33-26/h4-6,16,19,22-23H,3,7-15,17H2,1-2H3,(H2,29,32)(H,31,35)/t19-,22-,23-/m0/s1

Standard InChI Key:  SHUPLKKPJACSQI-VJBMBRPKSA-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: 522.72

Molecular Weight (Monoisotopic): 522.2777

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 110.17

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.66

CX LogP: 5.03

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.74

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