(rac)-5-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)-4H-1,2,4-triazol-3-yl)picolinamide

ID: ALA3764306

Chembl Id: CHEMBL3764306

PubChem CID: 127040713

Max Phase: Preclinical

Molecular Formula: C23H25F3N6O2S

Molecular Weight: 506.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)nc1

Standard InChI:  InChI=1S/C23H25F3N6O2S/c1-31-21(16-5-8-18(20(27)33)28-13-16)29-30-22(31)35-12-2-9-32-10-11-34-19(14-32)15-3-6-17(7-4-15)23(24,25)26/h3-8,13,19H,2,9-12,14H2,1H3,(H2,27,33)

Standard InChI Key:  GDIAQHPBSQUEQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764306

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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: 506.55

Molecular Weight (Monoisotopic): 506.1712

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 99.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: 6.83

CX LogP: 2.89

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.93

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