| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275513
Max Phase: Preclinical
Molecular Formula: C27H29ClN4O4
Molecular Weight: 509.01
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
Standard InChI: InChI=1S/C27H29ClN4O4/c28-18-12-10-17(11-13-18)26-25-20(19-7-4-5-8-21(19)29-25)15-22-27(35)31(16-24(34)32(22)26)14-6-2-1-3-9-23(33)30-36/h4-5,7-8,10-13,22,26,29,36H,1-3,6,9,14-16H2,(H,30,33)/t22-,26-/m1/s1
Standard InChI Key: YVRLCCSJPFSYRG-ATIYNZHBSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Histone deacetylase 6747 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: | 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 |
|---|
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: 509.01 | Molecular Weight (Monoisotopic): 508.1877 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.51 |
References
| 1. 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):