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ID: ALA2047674
Max Phase: Preclinical
Molecular Formula: C24H26Br2N2O6S2
Molecular Weight: 662.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)C(=O)NCCSSCCNC(=O)C(=O)Cc2ccc(OC)c(Br)c2)cc1Br
Standard InChI: InChI=1S/C24H26Br2N2O6S2/c1-33-21-5-3-15(11-17(21)25)13-19(29)23(31)27-7-9-35-36-10-8-28-24(32)20(30)14-16-4-6-22(34-2)18(26)12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,31)(H,28,32)
Standard InChI Key: INQMRWJXKIZLLF-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 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: 662.42 | Molecular Weight (Monoisotopic): 659.9599 | AlogP: 3.77 | #Rotatable Bonds: 15 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -0.18 |
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):