| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189837
Max Phase: Preclinical
Molecular Formula: C23H20N4O4
Molecular Weight: 416.44
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)[C@@H]2CCCN12
Standard InChI: InChI=1S/C23H20N4O4/c28-22-19-12-16-15-4-1-2-5-17(15)24-20(16)21(13-7-9-14(10-8-13)27(30)31)26(19)23(29)18-6-3-11-25(18)22/h1-2,4-5,7-10,18-19,21,24H,3,6,11-12H2/t18-,19-,21?/m0/s1
Standard InChI Key: RFLSNLMYJSFEHW-CHEUHSMRSA-N
Associated Targets(non-human)
Colletotrichum gloeosporioides 560 Activities
Valsa mali 129 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alternaria alternata 757 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alternaria brassicae 109 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: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.44 | Molecular Weight (Monoisotopic): 416.1485 | AlogP: 2.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.26 |
References
| 1. Dai JK, Dan WJ, Wan JB.. (2022) Natural and synthetic β-carboline as a privileged antifungal scaffolds., 229 [PMID:34954591] [10.1016/j.ejmech.2021.114057] |
Source
Source(1):