(rac)-4-(3-(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-ylthio)propyl)-2-(4-(trifluoromethyl)phenyl)morpholine

ID: ALA3764245

Chembl Id: CHEMBL3764245

PubChem CID: 127040696

Max Phase: Preclinical

Molecular Formula: C23H31F3N4OS

Molecular Weight: 468.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1

Standard InChI:  InChI=1S/C23H31F3N4OS/c1-29-21(18-6-3-2-4-7-18)27-28-22(29)32-15-5-12-30-13-14-31-20(16-30)17-8-10-19(11-9-17)23(24,25)26/h8-11,18,20H,2-7,12-16H2,1H3

Standard InChI Key:  SNOYXNAOKVYMSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764245

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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: 468.59

Molecular Weight (Monoisotopic): 468.2171

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.85

CX LogP: 5.09

CX LogD: 4.98

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.83

References

1. Micheli F, Cremonesi S, Semeraro T, Tarsi L, Tomelleri S, Cavanni P, Oliosi B, Perdonà E, Sava A, Zonzini L, Feriani A, Braggio S, Heidbreder C..  (2016)  Novel morpholine scaffolds as selective dopamine (DA) D3 receptor antagonists.,  26  (4): [PMID:26786693] [10.1016/j.bmcl.2015.12.081]

Source

Source(1):

• Scientific Literature