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ID: ALA2047676
Max Phase: Preclinical
Molecular Formula: C12H16BrN3O2S
Molecular Weight: 346.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N
Standard InChI: InChI=1S/C12H16BrN3O2S/c1-19-5-4-15-12(18)10(16-14)7-8-2-3-11(17)9(13)6-8/h2-3,6,17H,4-5,7,14H2,1H3,(H,15,18)/b16-10+
Standard InChI Key: NNUMTNFZUOHXCX-MHWRWJLKSA-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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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: 346.25 | Molecular Weight (Monoisotopic): 345.0147 | AlogP: 1.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: 0.03 | CX LogP: 2.29 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.32 | Np Likeness Score: -0.23 |
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):