| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986244
Max Phase: Preclinical
Molecular Formula: C30H26N6O4
Molecular Weight: 534.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1
Standard InChI: InChI=1S/C30H26N6O4/c37-27(38)19-31-30(39)22-7-5-21(6-8-22)28-25(12-11-23-10-9-20-3-1-2-4-24(20)33-23)34-29-26(13-14-32-36(28)29)35-15-17-40-18-16-35/h1-14H,15-19H2,(H,31,39)(H,37,38)/b12-11+
Standard InChI Key: QXWKRPRHGMTEPP-VAWYXSNFSA-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: 534.58 | Molecular Weight (Monoisotopic): 534.2016 | AlogP: 3.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.95 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 4.07 | CX LogP: 2.68 | CX LogD: 0.23 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.11 |
References
| 1. (2015) PDE 10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):