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ID: ALA4796628
Max Phase: Preclinical
Molecular Formula: C27H31N9
Molecular Weight: 481.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1
Standard InChI: InChI=1S/C27H31N9/c1-34-24(22-6-2-18(3-7-22)20-10-14-35(15-11-20)26(28)29)32-33-25(34)23-8-4-19(5-9-23)21-12-16-36(17-13-21)27(30)31/h2-10,12H,11,13-17H2,1H3,(H3,28,29)(H3,30,31)
Standard InChI Key: GEGJYTVTEMDELM-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: 481.61 | Molecular Weight (Monoisotopic): 481.2702 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.93 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.29 | CX LogP: 2.15 | CX LogD: -2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.52 |
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):