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ID: ALA2047668
Max Phase: Preclinical
Molecular Formula: C26H32Br2N4O6S2
Molecular Weight: 720.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(OC)c(Br)c1)=N/OC
Standard InChI: InChI=1S/C26H32Br2N4O6S2/c1-35-23-7-5-17(13-19(23)27)15-21(31-37-3)25(33)29-9-11-39-40-12-10-30-26(34)22(32-38-4)16-18-6-8-24(36-2)20(28)14-18/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,33)(H,30,34)/b31-21+,32-22+
Standard InChI Key: PZTWTGQZMZZEOJ-RWRHWQIFSA-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: 720.51 | Molecular Weight (Monoisotopic): 718.0130 | AlogP: 4.63 | #Rotatable Bonds: 17 |
| Polar Surface Area: 119.84 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -0.07 |
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):