ID: ALA241771
Max Phase: Preclinical
Molecular Formula: C18H11N3O3
Molecular Weight: 317.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2cc(O)c(O)cc2nc2n1Cc1cc3ccccc3nc1-2
Standard InChI: InChI=1S/C18H11N3O3/c22-14-6-11-13(7-15(14)23)20-17-16-10(8-21(17)18(11)24)5-9-3-1-2-4-12(9)19-16/h1-7,22-23H,8H2
Standard InChI Key: RKNNJIBYRWYYOF-UHFFFAOYSA-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: 317.30 | Molecular Weight (Monoisotopic): 317.0800 | AlogP: 2.38 | #Rotatable Bonds: 0 |
| Polar Surface Area: 88.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.65 | CX LogP: 2.54 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: 0.07 |
| 1. Nacro K, Zha CC, Guzzo PR, Jason Herr R, Peace D, Friedrich TD.. (2007) Synthesis and topoisomerase poisoning activity of A-ring and E-ring substituted luotonin A derivatives., 15 (12): [PMID:17418582] [10.1016/j.bmc.2007.03.067] |
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