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

ID: ALA3763200

Chembl Id: CHEMBL3763200

PubChem CID: 127040697

Max Phase: Preclinical

Molecular Formula: C22H24F3N5OS

Molecular Weight: 463.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1

Standard InChI:  InChI=1S/C22H24F3N5OS/c1-29-20(17-7-9-26-10-8-17)27-28-21(29)32-14-2-11-30-12-13-31-19(15-30)16-3-5-18(6-4-16)22(23,24)25/h3-10,19H,2,11-15H2,1H3

Standard InChI Key:  QSGQMVZHKGEIIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763200

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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: 463.53

Molecular Weight (Monoisotopic): 463.1654

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 56.07

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 3.66

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -2.03

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