| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3415639
Max Phase: Preclinical
Molecular Formula: C18H15Cl2N5O5
Molecular Weight: 389.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CO/N=C2\c3ccccc3OCC2n2cncn2)cc1Cl.O=[N+]([O-])O
Standard InChI: InChI=1S/C18H14Cl2N4O2.HNO3/c19-14-6-5-12(7-15(14)20)8-26-23-18-13-3-1-2-4-17(13)25-9-16(18)24-11-21-10-22-24;2-1(3)4/h1-7,10-11,16H,8-9H2;(H,2,3,4)/b23-18+;
Standard InChI Key: SBRNHGNZOJUPMZ-XHMOQMQQSA-N
Associated Targets(non-human)
Nannizzia gypsea 2039 Activities
Aspergillus niger 16508 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: 389.24 | Molecular Weight (Monoisotopic): 388.0494 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.26 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.99 |
References
| 1. Emami S, Ghanbarimasir Z.. (2015) Recent advances of chroman-4-one derivatives: synthetic approaches and bioactivities., 93 [PMID:25743215] [10.1016/j.ejmech.2015.02.048] |
Source
Source(1):