ID: ALA4471644
Chembl Id: CHEMBL4471644
Cas Number: 436092-90-9
PubChem CID: 858292
Max Phase: Preclinical
Molecular Formula: C13H13N7O2
Molecular Weight: 299.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(NC(=O)Cn2nnc(-c3ccc(N)cc3)n2)no1
Standard InChI: InChI=1S/C13H13N7O2/c1-8-6-11(18-22-8)15-12(21)7-20-17-13(16-19-20)9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3,(H,15,18,21)
Standard InChI Key: KWRKZOVHYGIXIE-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 299.29 | Molecular Weight (Monoisotopic): 299.1131 | AlogP: 0.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.77 | CX Basic pKa: 2.52 | CX LogP: 1.67 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -2.94 |
| 1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS.. (2019) Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents., 163 [PMID:30530192] [10.1016/j.ejmech.2018.12.001] |
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