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ID: ALA4857673
Max Phase: Preclinical
Molecular Formula: C16H10F3N3O4
Molecular Weight: 365.27
Molecule Type: Unknown
Associated Items:
ID: ALA4857673
Max Phase: Preclinical
Molecular Formula: C16H10F3N3O4
Molecular Weight: 365.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ncco1)c1cc(Oc2cccc(OC(F)(F)F)c2)ccn1
Standard InChI: InChI=1S/C16H10F3N3O4/c17-16(18,19)26-12-3-1-2-10(8-12)25-11-4-5-20-13(9-11)14(23)22-15-21-6-7-24-15/h1-9H,(H,21,22,23)
Standard InChI Key: YASDBQYXPFVOMY-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 365.27 | Molecular Weight (Monoisotopic): 365.0623 | AlogP: 4.01 | #Rotatable Bonds: 5 |
Polar Surface Area: 86.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.49 | CX Basic pKa: 1.25 | CX LogP: 3.79 | CX LogD: 3.79 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.15 |
1. Speri E, Qian Y, Janardhanan J, Masitas C, Lastochkin E, De Benedetti S, Wang M, Schroeder VA, Wolter WR, Oliver AG, Fisher JF, Mobashery S, Chang M.. (2021) Structure-Activity Relationship for the Picolinamide Antibacterials that Selectively Target Clostridioides difficile., 12 (6.0): [PMID:34141083] [10.1021/acsmedchemlett.1c00135] |
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