| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398600
Max Phase: Preclinical
Molecular Formula: C11H13F3N2O6S
Molecular Weight: 358.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)C(F)(F)F
Standard InChI: InChI=1S/C11H13F3N2O6S/c12-11(13,14)8(21)4-1-15-10(23-4)16-9-7(20)6(19)5(18)3(2-17)22-9/h1,3,5-7,9,17-20H,2H2,(H,15,16)/t3-,5-,6+,7+,9+/m1/s1
Standard InChI Key: WXRSQRKVEOFTBW-YRJDDCPKSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Adhesin protein fimH 338 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 358.29 | Molecular Weight (Monoisotopic): 358.0446 | AlogP: -0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 1.60 | CX LogP: -0.80 | CX LogD: -1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: 0.18 |
References
| 1. Brument S, Sivignon A, Dumych TI, Moreau N, Roos G, Guérardel Y, Chalopin T, Deniaud D, Bilyy RO, Darfeuille-Michaud A, Bouckaert J, Gouin SG.. (2013) Thiazolylaminomannosides as potent antiadhesives of type 1 piliated Escherichia coli isolated from Crohn's disease patients., 56 (13): [PMID:23795713] [10.1021/jm400723n] |
Source
Source(1):