ID: ALA3359159
Chembl Id: CHEMBL3359159
PubChem CID: 136087011
Max Phase: Preclinical
Molecular Formula: C14H15N5O2S
Molecular Weight: 317.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
Standard InChI: InChI=1S/C14H15N5O2S/c1-21-9-4-2-8(3-5-9)6-7-22-14-16-10-11(18-14)17-13(15)19-12(10)20/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19,20)
Standard InChI Key: ISZMICRPVFDXDP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 317.37 | Molecular Weight (Monoisotopic): 317.0946 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.76 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.97 |
| 1. 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] |
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