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ID: ALA2047673
Max Phase: Preclinical
Molecular Formula: C22H22Br2N2O6S2
Molecular Weight: 634.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1
Standard InChI: InChI=1S/C22H22Br2N2O6S2/c23-15-9-13(1-3-17(15)27)11-19(29)21(31)25-5-7-33-34-8-6-26-22(32)20(30)12-14-2-4-18(28)16(24)10-14/h1-4,9-10,27-28H,5-8,11-12H2,(H,25,31)(H,26,32)
Standard InChI Key: BVIWGDIUFBWXNR-UHFFFAOYSA-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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A549 (127892 Activities)
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MCF7 (126967 Activities)
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WI-38 (2654 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: 634.37 | Molecular Weight (Monoisotopic): 631.9286 | AlogP: 3.16 | #Rotatable Bonds: 13 |
| Polar Surface Area: 132.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.82 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -0.01 |
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):