ID: ALA3774783

Max Phase: Preclinical

Molecular Formula: C23H26F3N7S

Molecular Weight: 489.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cnccn1

Standard InChI:  InChI=1S/C23H26F3N7S/c1-31-21(18-13-27-8-9-28-18)29-30-22(31)34-12-4-10-32-14-16-7-11-33(20(16)15-32)19-6-3-2-5-17(19)23(24,25)26/h2-3,5-6,8-9,13,16,20H,4,7,10-12,14-15H2,1H3

Standard InChI Key:  MGPBHFVVGJDFMY-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: 489.57

Molecular Weight (Monoisotopic): 489.1922

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 62.97

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.10

CX LogP: 3.12

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.82

References

1. Micheli F, Bernardelli A, Bianchi F, Braggio S, Castelletti L, Cavallini P, Cavanni P, Cremonesi S, Dal Cin M, Feriani A, Oliosi B, Semeraro T, Tarsi L, Tomelleri S, Wong A, Visentini F, Zonzini L, Heidbreder C..  (2016)  1,2,4-Triazolyl octahydropyrrolo[2,3-b]pyrroles: A new series of potent and selective dopamine D3 receptor antagonists.,  24  (8): [PMID:26951894] [10.1016/j.bmc.2016.02.031]

2. Micheli F, Bernardelli A, Bianchi F, Braggio S, Castelletti L, Cavallini P, Cavanni P, Cremonesi S, Dal Cin M, Feriani A, Oliosi B, Semeraro T, Tarsi L, Tomelleri S, Wong A, Visentini F, Zonzini L, Heidbreder C..  (2016)  1,2,4-Triazolyl octahydropyrrolo[2,3-b]pyrroles: A new series of potent and selective dopamine D3 receptor antagonists.,  24  (8): [PMID:26951894] [10.1016/j.bmc.2016.02.031]

3. Micheli F, Bernardelli A, Bianchi F, Braggio S, Castelletti L, Cavallini P, Cavanni P, Cremonesi S, Dal Cin M, Feriani A, Oliosi B, Semeraro T, Tarsi L, Tomelleri S, Wong A, Visentini F, Zonzini L, Heidbreder C..  (2016)  1,2,4-Triazolyl octahydropyrrolo[2,3-b]pyrroles: A new series of potent and selective dopamine D3 receptor antagonists.,  24  (8): [PMID:26951894] [10.1016/j.bmc.2016.02.031]

Source

Source(1):

• Scientific Literature