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ID: ALA4641729
Max Phase: Preclinical
Molecular Formula: C23H23N3O3
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
Standard InChI: InChI=1S/C23H23N3O3/c1-13(2)7-9-25-18-11-14(27)12-19(28)20(18)16-8-10-26-22(21(16)25)24-17-6-4-3-5-15(17)23(26)29/h3-6,11-13,27-28H,7-10H2,1-2H3
Standard InChI Key: AWQWORNBPXKLGA-UHFFFAOYSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE4A Tclin Phosphodiesterase 4 (3344 Activities)
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PDE6H Tclin Phosphodiesterase 6 (167 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 389.46 | Molecular Weight (Monoisotopic): 389.1739 | AlogP: 4.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: 3.87 | CX LogP: 4.14 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 0.08 |
References
| 1. Huang XF, Dong YH, Wang JH, Ke HM, Song GQ, Xu DF.. (2020) Novel PDE5 inhibitors derived from rutaecarpine for the treatment of Alzheimer's disease., 30 (9): [PMID:32171616] [10.1016/j.bmcl.2020.127097] |
| 2. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):