ID: ALA3828540
Chembl Id: CHEMBL3828540
PubChem CID: 137195725
Max Phase: Preclinical
Molecular Formula: C15H15N7O4S
Molecular Weight: 389.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
Standard InChI: InChI=1S/C15H15N7O4S/c1-8(23)22-27(25,26)11-4-2-9(3-5-11)17-6-10-7-18-13-12(19-10)14(24)21-15(16)20-13/h2-5,7,17H,6H2,1H3,(H,22,23)(H3,16,18,20,21,24)
Standard InChI Key: IFXPLBJPAQFDLV-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 |
|---|
| Molecular Weight: 389.40 | Molecular Weight (Monoisotopic): 389.0906 | AlogP: -0.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 172.82 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 1.34 | CX LogP: -1.08 | CX LogD: -2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.89 |
| 1. Zhao Y, Shadrick WR, Wallace MJ, Wu Y, Griffith EC, Qi J, Yun MK, White SW, Lee RE.. (2016) Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents., 26 (16): [PMID:27423480] [10.1016/j.bmcl.2016.07.006] |
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