ID: ALA200793
Max Phase: Preclinical
Molecular Formula: C20H11N3O2
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Deaminodecarboxydemethyllavendamycin
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1C=CC(=O)c2nc(-c3[nH]ccc4c5ccccc5nc3-4)ccc21
Standard InChI: InChI=1S/C20H11N3O2/c24-16-7-8-17(25)18-13(16)5-6-15(23-18)20-19-12(9-10-21-20)11-3-1-2-4-14(11)22-19/h1-10,21H
Standard InChI Key: QWFZLXJDSGWKLO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 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 |
|---|
| Molecular Weight: 325.33 | Molecular Weight (Monoisotopic): 325.0851 | AlogP: 3.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 3.45 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 0.27 |
| 1. Hassani M, Cai W, Holley DC, Lineswala JP, Maharjan BR, Ebrahimian GR, Seradj H, Stocksdale MG, Mohammadi F, Marvin CC, Gerdes JM, Beall HD, Behforouz M.. (2005) Novel lavendamycin analogues as antitumor agents: synthesis, in vitro cytotoxicity, structure-metabolism, and computational molecular modeling studies with NAD(P)H:quinone oxidoreductase 1., 48 (24): [PMID:16302813] [10.1021/jm050758z] |
Source(1):
