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ID: ALA3335288
Max Phase: Preclinical
Molecular Formula: C14H17N3O2
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1ccn(-c2ccccc2)n1)NO
Standard InChI: InChI=1S/C14H17N3O2/c18-14(16-19)9-5-4-6-12-10-11-17(15-12)13-7-2-1-3-8-13/h1-3,7-8,10-11,19H,4-6,9H2,(H,16,18)
Standard InChI Key: SRBLEOJYOQUWOH-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: 259.31 | Molecular Weight (Monoisotopic): 259.1321 | AlogP: 2.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 2.35 | CX LogP: 2.09 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: -1.35 |
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):