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ID: ALA2047543
Max Phase: Preclinical
Molecular Formula: C14H19BrN2O3S
Molecular Weight: 375.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSC
Standard InChI: InChI=1S/C14H19BrN2O3S/c1-19-13-5-4-10(8-11(13)15)9-12(17-20-2)14(18)16-6-7-21-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)/b17-12+
Standard InChI Key: UQTHRYWGELYRQE-SFQUDFHCSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 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: 375.29 | Molecular Weight (Monoisotopic): 374.0300 | AlogP: 2.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: -0.45 |
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):