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ID: ALA3233201
Max Phase: Preclinical
Molecular Formula: C13H11N5O2S
Molecular Weight: 301.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
Standard InChI Key: NKOHKWPHYBOMJX-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
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Bacterial dihydropteroate synthase 13 Activities
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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: 301.33 | Molecular Weight (Monoisotopic): 301.0633 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: 0.58 | CX LogP: 1.13 | CX LogD: 0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -1.17 |
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] |
Source
Source(1):