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ID: ALA4218432
Max Phase: Preclinical
Molecular Formula: C21H21N5O
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2cc(Cn3cc(CO)nn3)c(-c3ccccc3)n2)cc1C
Standard InChI: InChI=1S/C21H21N5O/c1-15-8-9-20(10-16(15)2)26-12-18(11-25-13-19(14-27)22-24-25)21(23-26)17-6-4-3-5-7-17/h3-10,12-13,27H,11,14H2,1-2H3
Standard InChI Key: CFXFBLUWCKRNSH-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Salmonella typhi 4293 Activities
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Mus musculus 284745 Activities
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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: 359.43 | Molecular Weight (Monoisotopic): 359.1746 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 1.37 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -2.04 |
References
| 1. Dayakar C, Kumar BS, Sneha G, Sagarika G, Meghana K, Ramakrishna S, Prakasham RS, China Raju B.. (2017) Synthesis, pharmacological activities and molecular docking studies of pyrazolyltriazoles as anti-bacterial and anti-inflammatory agents., 25 (20): [PMID:28927905] [10.1016/j.bmc.2017.08.042] |
Source
Source(1):