| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3221799
Max Phase: Preclinical
Molecular Formula: C15H14FN3O5
Molecular Weight: 335.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@H](O)C1
Standard InChI: InChI=1S/C15H14FN3O5/c16-8-1-3-9(4-2-8)19-7-11(17-18-19)10-5-15(24,14(22)23)6-12(20)13(10)21/h1-5,7,12-13,20-21,24H,6H2,(H,22,23)/t12-,13-,15+/m1/s1
Standard InChI Key: XNCBIIULCUUSQD-NFAWXSAZSA-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 |
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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: 335.29 | Molecular Weight (Monoisotopic): 335.0917 | AlogP: -0.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.70 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.04 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: -3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.48 |
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):