| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3984459
Max Phase: Preclinical
Molecular Formula: C30H29N7O2
Molecular Weight: 519.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C(c2ccc(-c3cnc(N4CCOCC4)c4nc(COc5ccc6ccccc6n5)cn34)cn2)CCNC1
Standard InChI: InChI=1S/C30H29N7O2/c1-2-4-26-21(3-1)6-8-28(35-26)39-20-24-19-37-27(18-33-29(30(37)34-24)36-13-15-38-16-14-36)23-5-7-25(32-17-23)22-9-11-31-12-10-22/h1-9,17-19,31H,10-16,20H2
Standard InChI Key: XRJXPHPKDGIEED-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: 519.61 | Molecular Weight (Monoisotopic): 519.2383 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.70 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.49 | CX LogP: 3.16 | CX LogD: 1.09 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.15 |
References
| 1. (2016) PDE10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):