ID: ALA242598

Max Phase: Preclinical

Molecular Formula: C25H33N5O2S

Molecular Weight: 467.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCOCC4)n2C)CC3)no1

Standard InChI:  InChI=1S/C25H33N5O2S/c1-18-16-23(28-32-18)22-5-4-19-6-11-30(12-7-21(19)17-22)10-3-15-33-25-27-26-24(29(25)2)20-8-13-31-14-9-20/h4-5,16-17,20H,3,6-15H2,1-2H3

Standard InChI Key:  TVMNFBNOOMKBOO-UHFFFAOYSA-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: 467.64

Molecular Weight (Monoisotopic): 467.2355

AlogP: 4.26

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 3.60

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.91

References

1. Micheli F, Bonanomi G, Blaney FE, Braggio S, Capelli AM, Checchia A, Curcuruto O, Damiani F, Fabio RD, Donati D, Gentile G, Gribble A, Hamprecht D, Tedesco G, Terreni S, Tarsi L, Lightfoot A, Stemp G, Macdonald G, Smith A, Pecoraro M, Petrone M, Perini O, Piner J, Rossi T, Worby A, Pilla M, Valerio E, Griffante C, Mugnaini M, Wood M, Scott C, Andreoli M, Lacroix L, Schwarz A, Gozzi A, Bifone A, Ashby CR, Hagan JJ, Heidbreder C..  (2007)  1,2,4-triazol-3-yl-thiopropyl-tetrahydrobenzazepines: a series of potent and selective dopamine D(3) receptor antagonists.,  50  (21): [PMID:17867665] [10.1021/jm0705612]

Source

Source(1):

• Scientific Literature