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ID: ALA4559600
Max Phase: Preclinical
Molecular Formula: C7H5N3O4
Molecular Weight: 195.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc2c([N+](=O)[O-])coc2c(=O)[nH]1
Standard InChI: InChI=1S/C7H5N3O4/c1-3-8-5-4(10(12)13)2-14-6(5)7(11)9-3/h2H,1H3,(H,8,9,11)
Standard InChI Key: XAIYSEFPMWJDGE-UHFFFAOYSA-N
Associated Targets(non-human)
Clostridioides difficile (2968 Activities)
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: 195.13 | Molecular Weight (Monoisotopic): 195.0280 | AlogP: 0.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 102.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 0.29 | CX LogP: -0.23 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.53 | Np Likeness Score: -1.17 |
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):