| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984507
Max Phase: Preclinical
Molecular Formula: C29H22N6O3
Molecular Weight: 502.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2c(/C=C/c3ccc4c(C(=O)O)cccc4n3)nc3c(N4CCOCC4)ccnn23)cc1
Standard InChI: InChI=1S/C29H22N6O3/c30-18-19-4-6-20(7-5-19)27-25(33-28-26(12-13-31-35(27)28)34-14-16-38-17-15-34)11-9-21-8-10-22-23(29(36)37)2-1-3-24(22)32-21/h1-13H,14-17H2,(H,36,37)/b11-9+
Standard InChI Key: XJWPJYVHTOEBEX-PKNBQFBNSA-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: 502.53 | Molecular Weight (Monoisotopic): 502.1753 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.64 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 2.50 | CX LogP: 4.36 | CX LogD: 1.24 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: -1.26 |
References
| 1. (2015) PDE 10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):