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4-(indan-5-yloxymethyl)-1-(3-nitrophenyl)triazole
ID: ALA4759573
Chembl Id: CHEMBL4759573
PubChem CID: 162658704
Max Phase: Preclinical
Molecular Formula: C18H16N4O3
Molecular Weight: 336.35
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=[N+]([O-])c1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1
Standard InChI: InChI=1S/C18H16N4O3/c23-22(24)17-6-2-5-16(10-17)21-11-15(19-20-21)12-25-18-8-7-13-3-1-4-14(13)9-18/h2,5-11H,1,3-4,12H2
Standard InChI Key: XEJHJCCZMQOUTF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 336.35 | Molecular Weight (Monoisotopic): 336.1222 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -2.02 |
References
| 1. Phatak PS,Bakale RD,Kulkarni RS,Dhumal ST,Dixit PP,Krishna VS,Sriram D,Khedkar VM,Haval KP. (2020) Design and synthesis of new indanol-1,2,3-triazole derivatives as potent antitubercular and antimicrobial agents., 30 (22): [PMID:32987135] [10.1016/j.bmcl.2020.127579] |
