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ID: ALA2047540
Max Phase: Preclinical
Molecular Formula: C11H13BrN2O3S
Molecular Weight: 333.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
Standard InChI: InChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,15,17-18H,3-4,6H2,(H,13,16)/b14-9+
Standard InChI Key: PCQQFHBCWBFDEF-NTEUORMPSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 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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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HCT-116 (91556 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HL-60 (67320 Activities)
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HDAC3 Tclin Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (735 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: 333.21 | Molecular Weight (Monoisotopic): 331.9830 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.29 | Np Likeness Score: 0.51 |
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] |
| 2. Bao Y,Xu Q,Wang L,Wei Y,Hu B,Wang J,Liu D,Zhao L,Jing Y. (2021) Studying Histone Deacetylase Inhibition and Apoptosis Induction of Psammaplin A Monomers with Modified Thiol Group., 12 (1): [PMID:33488962] [10.1021/acsmedchemlett.0c00369] |
Source
Source(1):