Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4858078
Max Phase: Preclinical
Molecular Formula: C17H12N2O6
Molecular Weight: 340.29
Molecule Type: Unknown
Associated Items:
ID: ALA4858078
Max Phase: Preclinical
Molecular Formula: C17H12N2O6
Molecular Weight: 340.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc([N+](=O)[O-])ccc32)cc1
Standard InChI: InChI=1S/C17H12N2O6/c20-16(21)11-3-1-10(2-4-11)9-18-14-6-5-13(19(24)25)7-12(14)8-15(18)17(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
Standard InChI Key: URGPYVZYECTZCO-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | 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 |
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: 340.29 | Molecular Weight (Monoisotopic): 340.0695 | AlogP: 2.99 | #Rotatable Bonds: 5 |
Polar Surface Area: 122.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: -3.28 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.26 |
1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G.. (2021) Design and synthesis of the first indole-based blockers of Panx-1 channel., 223 [PMID:34174741] [10.1016/j.ejmech.2021.113650] |
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