ID: ALA2273057
Chembl Id: CHEMBL2273057
PubChem CID: 921989
Max Phase: Preclinical
Molecular Formula: C15H13N7S
Molecular Weight: 323.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
Standard InChI: InChI=1S/C15H13N7S/c16-22-14(10-5-7-17-8-6-10)20-21-15(22)23-9-13-18-11-3-1-2-4-12(11)19-13/h1-8H,9,16H2,(H,18,19)
Standard InChI Key: JEYPPTDLPKRWPQ-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 323.39 | Molecular Weight (Monoisotopic): 323.0953 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.16 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -2.57 |
| 1. Mishra L, Singh VK, Dubey NK, Mishra AK.. (1993) Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles., 57 (6): [PMID:7763889] [10.1271/bbb.57.989] |
| 2. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM.. (2018) Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics., 146 [PMID:29396363] [10.1016/j.ejmech.2017.11.032] |
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