| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3980594
Max Phase: Preclinical
Molecular Formula: C29H28N6O4S
Molecular Weight: 556.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1
Standard InChI: InChI=1S/C29H28N6O4S/c1-40(37,38)33-29(36)22-8-6-21(7-9-22)27-25(13-12-23-11-10-20-4-2-3-5-24(20)31-23)32-28-26(14-15-30-35(27)28)34-16-18-39-19-17-34/h2-11,14-15H,12-13,16-19H2,1H3,(H,33,36)
Standard InChI Key: ADDUATGDHWNHMN-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: 556.65 | Molecular Weight (Monoisotopic): 556.1893 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.79 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 4.93 | CX LogP: 1.99 | CX LogD: 1.94 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.08 |
References
| 1. (2015) PDE 10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):