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ID: ALA4587934
Max Phase: Preclinical
Molecular Formula: C14H11N3O3S
Molecular Weight: 301.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc2c([N+](=O)[O-])csc2c(=O)n1Cc1ccccc1
Standard InChI: InChI=1S/C14H11N3O3S/c1-9-15-12-11(17(19)20)8-21-13(12)14(18)16(9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
Standard InChI Key: XWAZLYBPZBOUCJ-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 (12174 Activities)
HRT-18 cell line (89 Activities)
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Associated Targets(non-human)
Clostridioides difficile (2968 Activities)
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Vero (26788 Activities)
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Lacticaseibacillus paracasei (34 Activities)
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Bifidobacterium bifidum (178 Activities)
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Escherichia coli (133304 Activities)
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Enterobacter cloacae (7976 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 301.33 | Molecular Weight (Monoisotopic): 301.0521 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -1.77 |
References
| 1. Shao X, AbdelKhalek A, Abutaleb NS, Velagapudi UK, Yoganathan S, Seleem MN, Talele TT.. (2019) Chemical Space Exploration around Thieno[3,2-d]pyrimidin-4(3H)-one Scaffold Led to a Novel Class of Highly Active Clostridium difficile Inhibitors., 62 (21): [PMID:31584822] [10.1021/acs.jmedchem.9b01198] |
Source
Source(1):