| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4292466
Max Phase: Preclinical
Molecular Formula: C21H13NO5S
Molecular Weight: 391.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=Cc2c3n(c(=O)c4ccc(-c5ccccc5)c1c24)[C@H](C(=O)O)CS3
Standard InChI: InChI=1S/C21H13NO5S/c23-15-8-13-16-12(19(25)22-14(21(26)27)9-28-20(13)22)7-6-11(17(16)18(15)24)10-4-2-1-3-5-10/h1-8,14,23H,9H2,(H,26,27)/t14-/m0/s1
Standard InChI Key: KSKNTBFOJWZWMH-AWEZNQCLSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Sporobolomyces salmonicolor 103 Activities
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Staphylococcus aureus 210822 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: 391.40 | Molecular Weight (Monoisotopic): 391.0514 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.60 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.17 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: -0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 0.63 |
References
| 1. Chen Y, Paetz C, Schneider B.. (2018) Precursor-Directed Biosynthesis of Phenylbenzoisoquinolindione Alkaloids and the Discovery of a Phenylphenalenone-Based Plant Defense Mechanism., 81 (4): [PMID:29509420] [10.1021/acs.jnatprod.7b00885] |
Source
Source(1):