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ID: ALA152355
Max Phase: Preclinical
Molecular Formula: C23H15N5O4
Molecular Weight: 425.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O
Standard InChI: InChI=1S/C23H15N5O4/c1-10(29)25-16-9-18(30)12-6-7-15(27-20(12)22(16)31)21-19-13(8-17(28-21)23(24)32)11-4-2-3-5-14(11)26-19/h2-9,28H,1H3,(H2,24,32)(H,25,29)
Standard InChI Key: ADWRYLUXPAJNIB-UHFFFAOYSA-N
Associated Targets(Human)
H9 1832 Activities
BE-NQ 37 Activities
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Quinone reductase 1 1746 Activities
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Associated Targets(non-human)
Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Mus musculus 284745 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: 425.40 | Molecular Weight (Monoisotopic): 425.1124 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 147.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 3.16 | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 0.05 |
References
| 1. Behforouz M, Cai W, Stocksdale MG, Lucas JS, Jung JY, Briere D, Wang A, Katen KS, Behforouz NC.. (2003) Novel lavendamycin analogues as potent HIV-reverse transcriptase inhibitors: synthesis and evaluation of anti-reverse transcriptase activity of amide and ester analogues of lavendamycin., 46 (26): [PMID:14667230] [10.1021/jm0304414] |
| 2. 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] |
| 3. 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] |
Source
Source(1):