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ID: ALA3980914
Max Phase: Preclinical
Molecular Formula: C32H32N6O3
Molecular Weight: 548.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1)C(=O)O
Standard InChI: InChI=1S/C32H32N6O3/c1-21(2)29(32(39)40)35-25-11-8-23(9-12-25)28-19-33-30(37-15-17-41-18-16-37)31-36-26(20-38(28)31)14-13-24-10-7-22-5-3-4-6-27(22)34-24/h3-14,19-21,29,35H,15-18H2,1-2H3,(H,39,40)/b14-13+/t29-/m0/s1
Standard InChI Key: ILTPGJRODRPRKR-GYFQSMRFSA-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: 548.65 | Molecular Weight (Monoisotopic): 548.2536 | AlogP: 5.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.88 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.06 | CX Basic pKa: 4.88 | CX LogP: 4.07 | CX LogD: 2.01 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -0.99 |
References
| 1. (2016) PDE10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):