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ID: ALA434951
Max Phase: Preclinical
Molecular Formula: C31H30N4O5
Molecular Weight: 538.60
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Demethyllavendamycim N-Octyl Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1
Standard InChI: InChI=1S/C31H30N4O5/c1-3-4-5-6-7-10-15-40-31(39)25-16-21-19-11-8-9-12-22(19)33-27(21)29(35-25)23-14-13-20-26(37)17-24(32-18(2)36)30(38)28(20)34-23/h8-9,11-14,16-17,33H,3-7,10,15H2,1-2H3,(H,32,36)
Standard InChI Key: SORZBDDUSSXQOZ-UHFFFAOYSA-N
Associated Targets(Human)
BE-NQ 37 Activities
Quinone reductase 1 1746 Activities
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Associated Targets(non-human)
NRK 373 Activities
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Mus musculus 284745 Activities
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Human immunodeficiency virus 1 70413 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: 538.60 | Molecular Weight (Monoisotopic): 538.2216 | AlogP: 5.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 131.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 0.51 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: 0.23 |
References
| 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] |
| 2. 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] |
| 3. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
Source
Source(1):