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

ID: ALA3764143

Chembl Id: CHEMBL3764143

PubChem CID: 127041348

Max Phase: Preclinical

Molecular Formula: C26H26F3N5O2S

Molecular Weight: 529.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1

Standard InChI:  InChI=1S/C26H26F3N5O2S/c1-33-23(19-3-5-20(6-4-19)24-30-11-14-36-24)31-32-25(33)37-16-2-12-34-13-15-35-22(17-34)18-7-9-21(10-8-18)26(27,28)29/h3-11,14,22H,2,12-13,15-17H2,1H3

Standard InChI Key:  PMZOPKCHYGDQPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764143

   ---

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: 529.59

Molecular Weight (Monoisotopic): 529.1759

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 4.84

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.77

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]

2. 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]

3. 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