ID: ALA428637
Chembl Id: CHEMBL428637
PubChem CID: 24827671
Max Phase: Preclinical
Molecular Formula: C19H12Br4O3S
Molecular Weight: 639.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)CSC/C1=C\c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C19H12Br4O3S/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,25-26H,7-8H2/b11-1+,12-2+
Standard InChI Key: UFMWXPXIXXWVLB-NJDSBKIZSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 639.99 | Molecular Weight (Monoisotopic): 635.7241 | AlogP: 6.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.99 | CX Basic pKa: ┄ | CX LogP: 7.58 | CX LogD: 5.38 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -0.05 |
| 1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L.. (2008) epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors., 51 (7): [PMID:18348515] [10.1021/jm701595q] |
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