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ID: ALA4750019
Max Phase: Preclinical
Molecular Formula: C20H24N8
Molecular Weight: 376.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(CNC(=N)N)cc2)cnc1-c1ccc(CNC(=N)N)cc1
Standard InChI: InChI=1S/C20H24N8/c1-28-17(15-6-2-13(3-7-15)10-26-19(21)22)12-25-18(28)16-8-4-14(5-9-16)11-27-20(23)24/h2-9,12H,10-11H2,1H3,(H4,21,22,26)(H4,23,24,27)
Standard InChI Key: VTZVABQAWDYJAQ-UHFFFAOYSA-N
Associated Targets(non-human)
Mucor circinelloides 202 Activities
Fusarium solani 1274 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus flavus 8875 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 376.47 | Molecular Weight (Monoisotopic): 376.2124 | AlogP: 1.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.62 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.23 | CX LogP: 1.25 | CX LogD: -3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -0.64 |
References
| 1. Baugh SDP,Chaly A,Weaver DG,Pelletier JC,Thanna S,Freeman KB,Reitz AB,Scott RW. (2021) Highly potent, broadly active antifungal agents for the treatment of invasive fungal infections., 33 [PMID:33316410] [10.1016/j.bmcl.2020.127727] |
Source
Source(1):