| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267803
Max Phase: Preclinical
Molecular Formula: C30H33N5O6
Molecular Weight: 559.62
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCC(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)CC1)NO
Standard InChI: InChI=1S/C30H33N5O6/c36-26(32-39)6-3-11-33-12-9-19(10-13-33)34-16-27(37)35-23(30(34)38)15-21-20-4-1-2-5-22(20)31-28(21)29(35)18-7-8-24-25(14-18)41-17-40-24/h1-2,4-5,7-8,14,19,23,29,31,39H,3,6,9-13,15-17H2,(H,32,36)
Standard InChI Key: JONSWONOTIBALH-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Histone deacetylase 1 10854 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 6 20808 Activities
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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 |
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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: 559.62 | Molecular Weight (Monoisotopic): 559.2431 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.44 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 8.51 | CX LogP: 0.31 | CX LogD: -0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -0.44 |
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):