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ID: ALA3262727
Max Phase: Preclinical
Molecular Formula: C16H13N3O4S
Molecular Weight: 343.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
Standard InChI: InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
Standard InChI Key: OXPJGPURVBXIAP-VOTSOKGWSA-N
Associated Targets(Human)
Histone deacetylase 6747 Activities
KB 17409 Activities
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PC-3 62116 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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TSGH 45 Activities
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HT-29 80576 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 4 2328 Activities
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Histone deacetylase 5 941 Activities
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Histone deacetylase 7 1047 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 9 708 Activities
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Histone deacetylase 10 801 Activities
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Histone deacetylase 11 967 Activities
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Histone deacetylase 1 10854 Activities
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Histone deacetylase 2 3971 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 343.36 | Molecular Weight (Monoisotopic): 343.0627 | AlogP: 1.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.89 |
References
| 1. Lee HY, Tsai AC, Chen MC, Shen PJ, Cheng YC, Kuo CC, Pan SL, Liu YM, Liu JF, Yeh TK, Wang JC, Chang CY, Chang JY, Liou JP.. (2014) Azaindolylsulfonamides, with a more selective inhibitory effect on histone deacetylase 6 activity, exhibit antitumor activity in colorectal cancer HCT116 cells., 57 (10): [PMID:24766560] [10.1021/jm401899x] |
| 2. Roche J, Bertrand P.. (2016) Inside HDACs with more selective HDAC inhibitors., 121 [PMID:27318122] [10.1016/j.ejmech.2016.05.047] |
Source
Source(1):