7-(5-methyl-3-isoxazolyl)-3-(3-{[4-methyl-5-(tetrahydro-2Hpyran-4-yl)-4H-1,2,4-triazol-3-yl]thio}propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

ID: ALA242598

Chembl Id: CHEMBL242598

PubChem CID: 23631172

Max Phase: Preclinical

Molecular Formula: C25H33N5O2S

Molecular Weight: 467.64

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA242598

   5-Methyl-3-[3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

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: 467.64

Molecular Weight (Monoisotopic): 467.2355

AlogP: 4.26

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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