ID: ALA2251515
Chembl Id: CHEMBL2251515
PubChem CID: 76329952
Max Phase: Preclinical
Molecular Formula: C16H15N3O4S
Molecular Weight: 345.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)c2ncccc12
Standard InChI: InChI=1S/C16H15N3O4S/c1-9-15(19(21)10(2)18-9)16(20)12-6-7-13(24(3,22)23)14-11(12)5-4-8-17-14/h4-8,21H,1-3H3
Standard InChI Key: NRIZWWCLSCCNDD-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 |
| 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: 345.38 | Molecular Weight (Monoisotopic): 345.0783 | AlogP: 1.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.13 | CX Basic pKa: 3.88 | CX LogP: -0.19 | CX LogD: -0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.17 |
| 1. Witschel M.. (2009) Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors., 17 (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006] |
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