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ID: ALA5275259
Max Phase: Preclinical
Molecular Formula: C27H22N4O4
Molecular Weight: 466.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
Standard InChI: InChI=1S/C27H22N4O4/c1-35-19-12-10-17(11-13-19)24-25-21(20-4-2-3-5-22(20)29-25)14-23(30-24)27(33)28-15-16-6-8-18(9-7-16)26(32)31-34/h2-14,29,34H,15H2,1H3,(H,28,33)(H,31,32)
Standard InChI Key: UZUJYNLQQVVLGQ-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 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: 466.50 | Molecular Weight (Monoisotopic): 466.1641 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 1.67 | CX LogP: 3.78 | CX LogD: 3.77 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.59 |
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):