| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3984328
Max Phase: Preclinical
Molecular Formula: C30H29N7O3
Molecular Weight: 535.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1
Standard InChI: InChI=1S/C30H29N7O3/c38-16-13-31-30(39)35-24-9-6-22(7-10-24)27-19-32-28(36-14-17-40-18-15-36)29-34-25(20-37(27)29)12-11-23-8-5-21-3-1-2-4-26(21)33-23/h1-12,19-20,38H,13-18H2,(H2,31,35,39)/b12-11+
Standard InChI Key: QWJGWEWWSMSABG-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: 535.61 | Molecular Weight (Monoisotopic): 535.2332 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 3.97 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.34 |
References
| 1. (2016) PDE10a inhibitors for the treatment of type II diabetes, |
Source
Source(1):