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ID: ALA3427770
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O
Molecular Weight: 303.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(-c3ccc(Cl)cc3)n[nH]c2C(C(N)=O)C1
Standard InChI: InChI=1S/C16H18ClN3O/c1-16(2)7-11-13(9-3-5-10(17)6-4-9)19-20-14(11)12(8-16)15(18)21/h3-6,12H,7-8H2,1-2H3,(H2,18,21)(H,19,20)
Standard InChI Key: OKGNIDXKEISJOD-UHFFFAOYSA-N
Associated Targets(Human)
SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 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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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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Associated Targets(non-human)
Plasma (6361 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 303.79 | Molecular Weight (Monoisotopic): 303.1138 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.60 |
References
| 1. Therrien E, Larouche G, Nguyen N, Rahil J, Lemieux AM, Li Z, Fournel M, Yan TP, Landry AJ, Lefebvre S, Wang JJ, MacBeth K, Heise C, Nguyen A, Besterman JM, Déziel R, Wahhab A.. (2015) Discovery of bicyclic pyrazoles as class III histone deacetylase SIRT1 and SIRT2 inhibitors., 25 (12): [PMID:25971769] [10.1016/j.bmcl.2015.04.068] |
Source
Source(1):