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ID: ALA3329992
Max Phase: Preclinical
Molecular Formula: C22H25N3O4S
Molecular Weight: 427.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(C)c(CCNS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
Standard InChI: InChI=1S/C22H25N3O4S/c1-3-25-16(2)19(20-6-4-5-7-21(20)25)14-15-23-30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+
Standard InChI Key: RBNHUVFJQYAQNY-JLHYYAGUSA-N
Associated Targets(Human)
Histone deacetylase 6747 Activities
Associated Targets(non-human)
Transcription factor p65 175 Activities
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RAW264.7 28094 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: 427.53 | Molecular Weight (Monoisotopic): 427.1566 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.97 |
References
| 1. Mehndiratta S, Hsieh YL, Liu YM, Wang AW, Lee HY, Liang LY, Kumar S, Teng CM, Yang CR, Liou JP.. (2014) Indole-3-ethylsulfamoylphenylacrylamides: potent histone deacetylase inhibitors with anti-inflammatory activity., 85 [PMID:25113875] [10.1016/j.ejmech.2014.08.020] |
Source
Source(1):