| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985502
Max Phase: Preclinical
Molecular Formula: C30H25F6N5O2
Molecular Weight: 601.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1)(C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C30H25F6N5O2/c31-29(32,33)28(42,30(34,35)36)21-8-5-20(6-9-21)26-24(12-11-22-10-7-19-3-1-2-4-23(19)38-22)39-27-25(13-14-37-41(26)27)40-15-17-43-18-16-40/h1-10,13-14,42H,11-12,15-18H2
Standard InChI Key: RBGOTAZHHPFMED-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Associated Targets(non-human)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1396 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 601.55 | Molecular Weight (Monoisotopic): 601.1912 | AlogP: 5.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.39 | CX Basic pKa: 4.86 | CX LogP: 5.68 | CX LogD: 5.37 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -0.88 |
References
| 1. (2015) PDE 10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):