ID: ALA5177032
Chembl Id: CHEMBL5177032
PubChem CID: 163408830
Max Phase: Preclinical
Molecular Formula: C18H10Br2N2O
Molecular Weight: 350.19
Associated Items:
Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccc(Br)cc43)c21.[Br-]
Standard InChI: InChI=1S/C18H9BrN2O.BrH/c19-10-5-6-14-13(9-10)11-7-8-21-15-4-2-1-3-12(15)18(22)17(21)16(11)20-14;/h1-9H;1H
Standard InChI Key: ZXAOANRXTSMAFF-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 350.19 | Molecular Weight (Monoisotopic): 348.9971 | AlogP: 3.90 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 36.74 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.16 | CX Basic pKa: ┄ | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: 0.95 |
| 1. Wang X, Qiu H, Yang N, Xie H, Liang W, Lin J, Zhu H, Zhou Y, Wang N, Tan X, Zhou J, Cui W, Teng D, Wang J, Liang H.. (2022) Fascaplysin derivatives binding to DNA via unique cationic five-ring coplanar backbone showed potent antimicrobial/antibiofilm activity against MRSA in vitro and in vivo., 230 [PMID:35007859] [10.1016/j.ejmech.2021.114099] |
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