| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3233207
Max Phase: Preclinical
Molecular Formula: C14H13N5O3S
Molecular Weight: 331.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
Standard InChI: InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Standard InChI Key: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Associated Targets(non-human)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 110 Activities
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bacterial dihydropteroate synthase 13 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: 331.36 | Molecular Weight (Monoisotopic): 331.0739 | AlogP: 1.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: 0.57 | CX LogP: 0.97 | CX LogD: 0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: -1.10 |
References
| 1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW.. (2014) The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase., 22 (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022] |
| 2. Dennis ML, Chhabra S, Wang ZC, Debono A, Dolezal O, Newman J, Pitcher NP, Rahmani R, Cleary B, Barlow N, Hattarki M, Graham B, Peat TS, Baell JB, Swarbrick JD.. (2014) Structure-based design and development of functionalized Mercaptoguanine derivatives as inhibitors of the folate biosynthesis pathway enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase from Staphylococcus aureus., 57 (22): [PMID:25357262] [10.1021/jm501417f] |
| 3. Dennis ML, Pitcher NP, Lee MD, DeBono AJ, Wang ZC, Harjani JR, Rahmani R, Cleary B, Peat TS, Baell JB, Swarbrick JD.. (2016) Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli., 59 (11): [PMID:27094768] [10.1021/acs.jmedchem.6b00002] |
Source
Source(1):