| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA497344
Max Phase: Preclinical
Molecular Formula: C29H28N4O4
Molecular Weight: 496.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)n1
Standard InChI: InChI=1S/C29H28N4O4/c1-2-3-4-5-6-9-14-37-29(36)23-15-19-17-10-7-8-11-21(17)31-25(19)27(33-23)22-13-12-18-24(34)16-20(30)28(35)26(18)32-22/h7-8,10-13,15-16,31H,2-6,9,14,30H2,1H3
Standard InChI Key: DCMVILAGNBXCPJ-UHFFFAOYSA-N
Associated Targets(Human)
BE-NQ 37 Activities
Quinone reductase 1 1746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 496.57 | Molecular Weight (Monoisotopic): 496.2111 | AlogP: 5.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 0.19 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: 0.50 |
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. Hassani M, Cai W, Koelsch KH, Holley DC, Rose AS, Olang F, Lineswala JP, Holloway WG, Gerdes JM, Behforouz M, Beall HD.. (2008) Lavendamycin antitumor agents: structure-based design, synthesis, and NAD(P)H:quinone oxidoreductase 1 (NQO1) model validation with molecular docking and biological studies., 51 (11): [PMID:18457384] [10.1021/jm701066a] |
Source
Source(1):