| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3221804
Max Phase: Preclinical
Molecular Formula: C14H15N3O6
Molecular Weight: 321.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C(c2cn(Cc3ccco3)nn2)[C@@H](O)[C@H](O)C1
Standard InChI: InChI=1S/C14H15N3O6/c18-11-5-14(22,13(20)21)4-9(12(11)19)10-7-17(16-15-10)6-8-2-1-3-23-8/h1-4,7,11-12,18-19,22H,5-6H2,(H,20,21)/t11-,12-,14+/m1/s1
Standard InChI Key: NYWTZVOKGDKDQA-BZPMIXESSA-N
Associated Targets(non-human)
aroQ 3-dehydroquinate dehydratase (29 Activities)
aroQ 3-dehydroquinate dehydratase (50 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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aroQ 3-dehydroquinate dehydratase (62 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 |
|---|
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: 321.29 | Molecular Weight (Monoisotopic): 321.0961 | AlogP: -0.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.84 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: -0.86 | CX LogD: -4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.33 |
References
| 1. Tran AT, Cergol KM, Britton WJ, Imran Bokhari SA, Ibrahim M, Lapthorn AJ, Payne RJ. (2010) Rapid assembly of potent type II dehydroquinase inhibitors viaClick chemistry, 1 (4): [10.1039/C0MD00097C] |
Source
Source(1):