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ID: ALA49869
Max Phase: Preclinical
Molecular Formula: C16H7Cl3N4OS3
Molecular Weight: 473.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C16H7Cl3N4OS3/c17-8-2-4-12-11(6-8)20-15(25-12)27-16-23-22-14(26-16)21-13(24)7-1-3-9(18)10(19)5-7/h1-6H,(H,21,22,24)
Standard InChI Key: UNCVJWSCVIIHAK-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 Activities
Beta-galactosidase 339 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Dihydrofolate reductase 392 Activities
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Alpha-chymotrypsin 819 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 473.82 | Molecular Weight (Monoisotopic): 471.8848 | AlogP: 6.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 0.27 | CX LogP: 7.03 | CX LogD: 6.90 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -2.57 |
References
| 1. McGovern SL, Caselli E, Grigorieff N, Shoichet BK.. (2002) A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening., 45 (8): [PMID:11931626] [10.1021/jm010533y] |
Source
Source(1):