ID: ALA4445476
Chembl Id: CHEMBL4445476
Cas Number: 183015-28-3
PubChem CID: 3539628
Max Phase: Preclinical
Molecular Formula: C8H7N7
Molecular Weight: 201.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc2c(c1)nnn2Cc1nnn[nH]1
Standard InChI: InChI=1S/C8H7N7/c1-2-4-7-6(3-1)9-14-15(7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Standard InChI Key: OZDQNOGLTIKQLU-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 |
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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: 201.19 | Molecular Weight (Monoisotopic): 201.0763 | AlogP: -0.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.17 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.46 | CX Basic pKa: 0.41 | CX LogP: 0.48 | CX LogD: -1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -2.89 |
| 1. Gao F, Xiao J, Huang G.. (2019) Current scenario of tetrazole hybrids for antibacterial activity., 184 [PMID:31605865] [10.1016/j.ejmech.2019.111744] |
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