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ID: ALA2047542
Max Phase: Preclinical
Molecular Formula: C13H17BrN2O3S
Molecular Weight: 361.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCSC
Standard InChI: InChI=1S/C13H17BrN2O3S/c1-19-16-11(13(18)15-5-6-20-2)8-9-3-4-12(17)10(14)7-9/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,18)/b16-11+
Standard InChI Key: OTNRKMPLSYGKDL-LFIBNONCSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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A549 (127892 Activities)
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MCF7 (126967 Activities)
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WI-38 (2654 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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Associated Targets(non-human)
hdaH Histone deacetylase-like amidohydrolase (105 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: 361.26 | Molecular Weight (Monoisotopic): 360.0143 | AlogP: 2.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: -0.14 |
References
| 1. Baud MG, Leiser T, Haus P, Samlal S, Wong AC, Wood RJ, Petrucci V, Gunaratnam M, Hughes SM, Buluwela L, Turlais F, Neidle S, Meyer-Almes FJ, White AJ, Fuchter MJ.. (2012) Defining the mechanism of action and enzymatic selectivity of psammaplin A against its epigenetic targets., 55 (4): [PMID:22280363] [10.1021/jm2016182] |
Source
Source(1):