| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3427721
Max Phase: Preclinical
Molecular Formula: C18H22N4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2cc(-n3cc(CCCO)nn3)c(=O)oc2c1
Standard InChI: InChI=1S/C18H22N4O3/c1-3-21(4-2)15-8-7-13-10-16(18(24)25-17(13)11-15)22-12-14(19-20-22)6-5-9-23/h7-8,10-12,23H,3-6,9H2,1-2H3
Standard InChI Key: XBBUJSPWKAEXJB-UHFFFAOYSA-N
Associated Targets(non-human)
Cryptococcus bacillisporus 1003 Activities
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 342.40 | Molecular Weight (Monoisotopic): 342.1692 | AlogP: 2.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.11 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.85 |
References
| 1. Ferreira SZ, Carneiro HC, Lara HA, Alves RB, Resende JM, Oliveira HM, Silva LM, Santos DA, Freitas RP.. (2015) Synthesis of a New Peptide-Coumarin Conjugate: A Potential Agent against Cryptococcosis., 6 (3): [PMID:25815145] [10.1021/ml500393q] |
Source
Source(1):