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

ID: ALA3764557

Chembl Id: CHEMBL3764557

PubChem CID: 127041952

Max Phase: Preclinical

Molecular Formula: C21H24F3N5O2S

Molecular Weight: 467.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C

Standard InChI:  InChI=1S/C21H24F3N5O2S/c1-14-18(31-13-25-14)19-26-27-20(28(19)2)32-11-3-8-29-9-10-30-17(12-29)15-4-6-16(7-5-15)21(22,23)24/h4-7,13,17H,3,8-12H2,1-2H3

Standard InChI Key:  OEUUCWVHNBAMPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764557

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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: 467.52

Molecular Weight (Monoisotopic): 467.1603

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.81

CX LogP: 2.87

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.84

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]

Source

Source(1):

• Scientific Literature