| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2398608
Max Phase: Preclinical
Molecular Formula: C20H28N2O6S
Molecular Weight: 424.52
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)C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C20H28N2O6S/c23-8-12-14(24)15(25)16(26)18(28-12)22-19-21-7-13(29-19)17(27)20-4-9-1-10(5-20)3-11(2-9)6-20/h7,9-12,14-16,18,23-26H,1-6,8H2,(H,21,22)/t9?,10?,11?,12-,14-,15+,16+,18+,20?/m1/s1
Standard InChI Key: WHLZFWAHSMACGL-IAOPHSNWSA-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 |
|---|
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 |
|---|
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: 424.52 | Molecular Weight (Monoisotopic): 424.1668 | AlogP: 0.75 | #Rotatable Bonds: 5 |
| 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: 7.74 | CX Basic pKa: 2.18 | CX LogP: 0.67 | CX LogD: 0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 0.26 |
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):