| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871319
Max Phase: Preclinical
Molecular Formula: C18H18N10O3S
Molecular Weight: 454.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCn1cc(CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)nn1
Standard InChI: InChI=1S/C18H18N10O3S/c1-11-20-8-15(28(30)31)26(11)7-6-25-9-12(21-24-25)10-27-14-5-3-2-4-13(14)16(17(27)29)22-23-18(19)32/h2-5,8-9H,6-7,10H2,1H3,(H3,19,23,32)/b22-16-
Standard InChI Key: KOSHYMFQKBVLFZ-JWGURIENSA-N
Associated Targets(non-human)
Trichomonas vaginalis 2376 Activities
Tritrichomonas foetus 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.48 | Molecular Weight (Monoisotopic): 454.1284 | AlogP: 0.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 3.04 | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -2.28 |
References
| 1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM.. (2021) Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective., 210 [PMID:33234343] [10.1016/j.ejmech.2020.112994] |
Source
Source(1):