ID: ALA224585
Chembl Id: CHEMBL224585
PubChem CID: 44421909
Max Phase: Preclinical
Molecular Formula: C25H18N4O5
Molecular Weight: 454.44
Molecule Type: Small molecule
Associated Items:
Synonyms: 7-N-Acetyldemethyllavendamycin Ethyl Ester | CHEMBL224585|7-N-acetyldemethyllavendamycin ethyl ester
Canonical SMILES: CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1
Standard InChI: InChI=1S/C25H18N4O5/c1-3-34-25(33)19-10-15-13-6-4-5-7-16(13)27-21(15)23(29-19)17-9-8-14-20(31)11-18(26-12(2)30)24(32)22(14)28-17/h4-11,27H,3H2,1-2H3,(H,26,30)
Standard InChI Key: ALWRDKCJCRIARF-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 |
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| Molecular Weight: 454.44 | Molecular Weight (Monoisotopic): 454.1277 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.40 | CX Basic pKa: 0.51 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: 0.15 |
| 1. Behforouz M, Cai W, Mohammadi F, Stocksdale MG, Gu Z, Ahmadian M, Baty DE, Etling MR, Al-Anzi CH, Swiftney TM, Tanzer LR, Merriman RL, Behforouz NC.. (2007) Synthesis and evaluation of antitumor activity of novel N-acyllavendamycin analogues and quinoline-5,8-diones., 15 (1): [PMID:17035024] [10.1016/j.bmc.2006.09.039] |
| 2. Cai W, Hassani M, Karki R, Walter ED, Koelsch KH, Seradj H, Lineswala JP, Mirzaei H, York JS, Olang F, Sedighi M, Lucas JS, Eads TJ, Rose AS, Charkhzarrin S, Hermann NG, Beall HD, Behforouz M.. (2010) Synthesis, metabolism and in vitro cytotoxicity studies on novel lavendamycin antitumor agents., 18 (5): [PMID:20149966] [10.1016/j.bmc.2010.01.037] |
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