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ID: ALA4551227
Max Phase: Preclinical
Molecular Formula: C21H21N3O
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
Standard InChI: InChI=1S/C21H21N3O/c1-15(23-18-7-3-2-4-8-18)16-11-13-17(14-12-16)21(25)24-20-10-6-5-9-19(20)22/h2-15,23H,22H2,1H3,(H,24,25)/t15-/m1/s1
Standard InChI Key: FKFBPBIKLNMVHO-OAHLLOKOSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (735 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Hdac1 Histone deacetylase 1/2 (16 Activities)
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Hdac1 Histone deacetylase 1 (93 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: 331.42 | Molecular Weight (Monoisotopic): 331.1685 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.93 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
References
| 1. Cao F, Zwinderman MRH, van Merkerk R, Ettema PE, Quax WJ, Dekker FJ.. (2019) Inhibitory selectivity among class I HDACs has a major impact on inflammatory gene expression in macrophages., 177 [PMID:31181405] [10.1016/j.ejmech.2019.05.038] |
Source
Source(1):