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ID: ALA3329990
Max Phase: Preclinical
Molecular Formula: C21H23N3O4S
Molecular Weight: 413.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCNS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc2n1C
Standard InChI: InChI=1S/C21H23N3O4S/c1-15-18(19-5-3-4-6-20(19)24(15)2)13-14-22-29(27,28)17-10-7-16(8-11-17)9-12-21(25)23-26/h3-12,22,26H,13-14H2,1-2H3,(H,23,25)/b12-9+
Standard InChI Key: HBBFWMSCYPNIJW-FMIVXFBMSA-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: 413.50 | Molecular Weight (Monoisotopic): 413.1409 | AlogP: 2.53 | #Rotatable Bonds: 7 |
| 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: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.83 |
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):