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ID: ALA4782546
Max Phase: Preclinical
Molecular Formula: C29H35N9
Molecular Weight: 509.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=CCN(C(=N)N)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=N)N)CC3)cc2C)n1C
Standard InChI: InChI=1S/C29H35N9/c1-18-16-22(20-8-12-37(13-9-20)28(30)31)4-6-24(18)26-34-35-27(36(26)3)25-7-5-23(17-19(25)2)21-10-14-38(15-11-21)29(32)33/h4-8,10,16-17H,9,11-15H2,1-3H3,(H3,30,31)(H3,32,33)
Standard InChI Key: RGVPRLNHJRRZNC-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: 509.66 | Molecular Weight (Monoisotopic): 509.3015 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.93 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.25 | CX LogP: 3.17 | CX LogD: -1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -0.47 |
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):