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ID: ALA4560727
Max Phase: Preclinical
Molecular Formula: C14H8FN3O3S
Molecular Weight: 317.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(/C=C/c2ccccc2F)nc2c([N+](=O)[O-])csc12
Standard InChI: InChI=1S/C14H8FN3O3S/c15-9-4-2-1-3-8(9)5-6-11-16-12-10(18(20)21)7-22-13(12)14(19)17-11/h1-7H,(H,16,17,19)/b6-5+
Standard InChI Key: FYWMWLDYGFVRAW-AATRIKPKSA-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: 317.30 | Molecular Weight (Monoisotopic): 317.0270 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.60 |
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):