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ID: ALA4438542
Max Phase: Preclinical
Molecular Formula: C20H8O4S
Molecular Weight: 344.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12
Standard InChI: InChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H
Standard InChI Key: PWUWIMAXHCTYJA-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL-28 (48833 Activities)
Malme-3M (44254 Activities)
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HCT-116 (91556 Activities)
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PC-3 (62116 Activities)
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Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)
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DCD Tbio Dermcidin (7 Activities)
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HL-60 (67320 Activities)
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Associated Targets(non-human)
Calf thymus DNA (4845 Activities)
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B16 (5829 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 344.35 | Molecular Weight (Monoisotopic): 344.0143 | AlogP: 2.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 68.28 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: 0.00 |
References
| 1. Hammons JC, Trzoss L, Jimenez PC, Hirata AS, Costa-Lotufo LV, La Clair JJ, Fenical W.. (2019) Advance of Seriniquinone Analogues as Melanoma Agents., 10 (2): [PMID:30783501] [10.1021/acsmedchemlett.8b00391] |
| 2. (2016) Seriniquinones, melanoma-specific anticancer agents, |
| 3. Nagao H, Ninomiya M, Sugiyama H, Itabashi A, Uno K, Tanaka K, Koketsu M.. (2022) Comparative analysis of p-terphenylquinone and seriniquinone derivatives as reactive oxygen species-modulating agents., 76 [PMID:36126897] [10.1016/j.bmcl.2022.128992] |
Source
Source(2):