| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398604
Max Phase: Preclinical
Molecular Formula: C17H17N3O6S
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1
Standard InChI: InChI=1S/C17H17N3O6S/c18-5-8-1-3-9(4-2-8)12(22)11-6-19-17(27-11)20-16-15(25)14(24)13(23)10(7-21)26-16/h1-4,6,10,13-16,21,23-25H,7H2,(H,19,20)/t10-,13-,14+,15+,16+/m1/s1
Standard InChI Key: MRNYEWFTMBRRKO-DMHMKPBJSA-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: 391.41 | Molecular Weight (Monoisotopic): 391.0838 | AlogP: -0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 155.93 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 2.19 | CX LogP: -0.18 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.19 |
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):