ID: ALA4463193
Chembl Id: CHEMBL4463193
PubChem CID: 155529548
Max Phase: Preclinical
Molecular Formula: C15H15N9S
Molecular Weight: 353.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc(N2CCN(c3ncnc4c3Sc3nnnn3N4)CC2)cc1
Standard InChI: InChI=1S/C15H15N9S/c1-2-4-11(5-3-1)22-6-8-23(9-7-22)14-12-13(16-10-17-14)19-24-15(25-12)18-20-21-24/h1-5,10H,6-9H2,(H,16,17,19)
Standard InChI Key: DSXHOKAAQFKHQW-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: 353.42 | Molecular Weight (Monoisotopic): 353.1171 | AlogP: 1.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.89 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 4.94 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.62 |
| 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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