ID: ALA3577971
Chembl Id: CHEMBL3577971
PubChem CID: 122178141
Max Phase: Preclinical
Molecular Formula: C13H14N4O3S
Molecular Weight: 306.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCc1nnc(SCC(=O)Nc2ccccc2)[nH]1
Standard InChI: InChI=1S/C13H14N4O3S/c18-11(14-9-4-2-1-3-5-9)8-21-13-15-10(16-17-13)6-7-12(19)20/h1-5H,6-8H2,(H,14,18)(H,19,20)(H,15,16,17)
Standard InChI Key: VBMLONOEAYYVRT-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: 306.35 | Molecular Weight (Monoisotopic): 306.0787 | AlogP: 1.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.97 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.48 | CX Basic pKa: 1.70 | CX LogP: 0.60 | CX LogD: -2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.97 |
| 1. Yang SK, Kang JS, Oelschlaeger P, Yang KW.. (2015) Azolylthioacetamide: A Highly Promising Scaffold for the Development of Metallo-β-lactamase Inhibitors., 6 (4): [PMID:25893049] [10.1021/ml500534c] |
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