| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4636622
Max Phase: Preclinical
Molecular Formula: C16H15FN2O2
Molecular Weight: 286.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1
Standard InChI: InChI=1S/C16H15FN2O2/c17-14-6-5-12-7-8-19(15(12)9-14)10-11-1-3-13(4-2-11)16(20)18-21/h1-6,9,21H,7-8,10H2,(H,18,20)
Standard InChI Key: ZQUOSIOGVTWRBG-UHFFFAOYSA-N
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Hdac1 Histone deacetylase 1 (93 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: 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 |
|---|
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: 286.31 | Molecular Weight (Monoisotopic): 286.1118 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 0.84 | CX LogP: 2.84 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.49 |
References
| 1. Shen S, Svoboda M, Zhang G, Cavasin MA, Motlova L, McKinsey TA, Eubanks JH, Bařinka C, Kozikowski AP.. (2020) Structural and in Vivo Characterization of Tubastatin A, a Widely Used Histone Deacetylase 6 Inhibitor., 11 (5): [PMID:32435374] [10.1021/acsmedchemlett.9b00560] |
Source
Source(1):