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ID: ALA3335299
Max Phase: Preclinical
Molecular Formula: C21H24N4O2
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
Standard InChI: InChI=1S/C21H24N4O2/c26-21(24-27)9-5-4-8-20-14-15-25(23-20)16-17-10-12-19(13-11-17)22-18-6-2-1-3-7-18/h1-3,6-7,10-15,22,27H,4-5,8-9,16H2,(H,24,26)
Standard InChI Key: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 5 941 Activities
Histone deacetylase 4 2328 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 1 10854 Activities
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Histone deacetylase 9 708 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 10 801 Activities
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Histone deacetylase 11 967 Activities
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HeLa 62764 Activities
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MCF7 126967 Activities
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A549 127892 Activities
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K562 73714 Activities
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Histone deacetylase 7 1047 Activities
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Histone deacetylase 2 3971 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: 364.45 | Molecular Weight (Monoisotopic): 364.1899 | AlogP: 3.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 2.82 | CX LogP: 3.60 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: -1.14 |
References
| 1. Yao Y, Liao C, Li Z, Wang Z, Sun Q, Liu C, Yang Y, Tu Z, Jiang S.. (2014) Design, synthesis, and biological evaluation of 1, 3-disubstituted-pyrazole derivatives as new class I and IIb histone deacetylase inhibitors., 86 [PMID:25218912] [10.1016/j.ejmech.2014.09.024] |
Source
Source(1):