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ID: ALA2228903
Max Phase: Preclinical
Molecular Formula: C21H25N3O3
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1cccc2nc3cc(N)c(OCCCC)cc3nc12
Standard InChI: InChI=1S/C21H25N3O3/c1-3-5-10-26-19-13-18-17(12-15(19)22)23-16-9-7-8-14(20(16)24-18)21(25)27-11-6-4-2/h7-9,12-13H,3-6,10-11,22H2,1-2H3
Standard InChI Key: PQETYAHVTUFZLM-UHFFFAOYSA-N
Associated Targets(non-human)
Botryosphaeria berengeriana 484 Activities
Fusarium graminearum 1554 Activities
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Fusarium oxysporum 3998 Activities
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Mycosphaerella arachidis 441 Activities
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Alternaria solani 773 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: 367.45 | Molecular Weight (Monoisotopic): 367.1896 | AlogP: 4.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -0.33 |
References
| 1. Wang MZ, Xu H, Yu SJ, Feng Q, Wang SH, Li ZM.. (2010) Synthesis and fungicidal activity of novel aminophenazine-1-carboxylate derivatives., 58 (6): [PMID:20166721] [10.1021/jf904408c] |
Source
Source(1):