| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA202311
Max Phase: Preclinical
Molecular Formula: C14H9N5O4S
Molecular Weight: 343.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2oc2ccc(S(=O)(=O)N=c3[nH]nn[nH]3)cc12
Standard InChI: InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
Standard InChI Key: HJWYZPGYPZNDTN-UHFFFAOYSA-N
Associated Targets(non-human)
aroQ 3-dehydroquinate dehydratase (50 Activities)
aroQ 3-dehydroquinate dehydratase (29 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: 343.32 | Molecular Weight (Monoisotopic): 343.0375 | AlogP: 0.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 134.07 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.17 | CX Basic pKa: 7.77 | CX LogP: 2.29 | CX LogD: 1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.82 |
References
| 1. Robinson DA, Stewart KA, Price NC, Chalk PA, Coggins JR, Lapthorn AJ.. (2006) Crystal structures of Helicobacter pylori type II dehydroquinase inhibitor complexes: new directions for inhibitor design., 49 (4): [PMID:16480265] [10.1021/jm0505361] |
Source
Source(1):