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ID: ALA2287434
Max Phase: Preclinical
Molecular Formula: C16H20ClN3O
Molecular Weight: 305.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1
Standard InChI: InChI=1S/C16H20ClN3O/c1-12-2-5-14(8-13-3-6-15(17)7-4-13)16(12,21)9-20-11-18-10-19-20/h3-4,6-7,10-12,14,21H,2,5,8-9H2,1H3/t12-,14-,16-/m1/s1
Standard InChI Key: CRRIXCGMTAQVGA-XNRPHZJLSA-N
Associated Targets(non-human)
Cercospora beticola 433 Activities
Botrytis cinerea 4183 Activities
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Alternaria mali 94 Activities
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Cucumis sativus 803 Activities
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Triticum aestivum 1582 Activities
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Sclerotinia sclerotiorum 877 Activities
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Rhizoctonia solani 2251 Activities
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Pyricularia oryzae 1832 Activities
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Monilinia fructicola 69 Activities
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Colletotrichum gloeosporioides 560 Activities
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Fusarium fujikuroi 210 Activities
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Fusarium oxysporum f. sp. cucumerinum 63 Activities
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Colletotrichum lagenaria 239 Activities
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Bipolaris oryzae 287 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: 305.81 | Molecular Weight (Monoisotopic): 305.1295 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 2.01 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: 0.08 |
References
| 1. SAISHOJI T, ITO A, KUMAZAWA S, CHUMAN H. (1998) Structure-Activity Relationships of Enantiomers of the Azole Fungicide Ipconazole and Its Related Compounds, 23 (2): [10.1584/jpestics.23.129] |
Source
Source(1):