| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1669175
Max Phase: Preclinical
Molecular Formula: C17H22N5O6P
Molecular Weight: 423.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(c(=O)[nH]1)CC(N(CCP(=O)(O)O)Cc1ccc(C(=O)O)cc1)CN2
Standard InChI: InChI=1S/C17H22N5O6P/c18-17-20-14-13(15(23)21-17)7-12(8-19-14)22(5-6-29(26,27)28)9-10-1-3-11(4-2-10)16(24)25/h1-4,12H,5-9H2,(H,24,25)(H2,26,27,28)(H4,18,19,20,21,23)
Standard InChI Key: WPVSEMHFLZWSBD-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 77 Activities
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 |
|---|
Properties
| Molecular Weight: 423.37 | Molecular Weight (Monoisotopic): 423.1308 | AlogP: 0.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 181.87 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.70 | CX Basic pKa: 9.39 | CX LogP: -2.36 | CX LogD: -5.94 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.28 |
References
| 1. Qi J, Virga KG, Das S, Zhao Y, Yun MK, White SW, Lee RE.. (2011) Synthesis of bi-substrate state mimics of dihydropteroate synthase as potential inhibitors and molecular probes., 19 (3): [PMID:21216602] [10.1016/j.bmc.2010.12.003] |
Source
Source(1):