ID: ALA3764143

Max Phase: Preclinical

Molecular Formula: C26H26F3N5O2S

Molecular Weight: 529.59

Molecule Type: Small molecule

Representations

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

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

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: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#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