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ID: ALA45343
Max Phase: Preclinical
Molecular Formula: C18H10Cl2O2S2
Molecular Weight: 393.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2
Standard InChI: InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17+
Standard InChI Key: NDDLLTAIKYHPOD-ISLYRVAYSA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 393.32 | Molecular Weight (Monoisotopic): 391.9499 | AlogP: 6.10 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.40 |
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):