| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980938
Max Phase: Preclinical
Molecular Formula: C29H29N9O2
Molecular Weight: 535.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cn2c(-c3ccc(N4CCNCC4)nc3)cnc(N3CCOCC3)c2n1)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C29H29N9O2/c39-29(23-7-5-20-3-1-2-4-22(20)33-23)35-25-19-38-24(18-32-27(28(38)34-25)37-13-15-40-16-14-37)21-6-8-26(31-17-21)36-11-9-30-10-12-36/h1-8,17-19,30H,9-16H2,(H,35,39)
Standard InChI Key: WNYRJGSXDNEQFU-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: 535.61 | Molecular Weight (Monoisotopic): 535.2444 | AlogP: 2.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.81 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 8.78 | CX LogP: 2.77 | CX LogD: 1.38 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.55 |
References
| 1. (2016) PDE10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):