| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1669174
Max Phase: Preclinical
Molecular Formula: C18H20N5O6P
Molecular Weight: 433.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2ncc(N(CCCP(=O)(O)O)Cc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
Standard InChI: InChI=1S/C18H20N5O6P/c19-18-21-15-14(16(24)22-18)8-13(9-20-15)23(6-1-7-30(27,28)29)10-11-2-4-12(5-3-11)17(25)26/h2-5,8-9H,1,6-7,10H2,(H,25,26)(H2,27,28,29)(H3,19,20,21,22,24)
Standard InChI Key: VHYFOYIUHDKUTI-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: 433.36 | Molecular Weight (Monoisotopic): 433.1151 | AlogP: 1.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 182.73 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.96 | CX Basic pKa: 1.29 | CX LogP: -0.02 | CX LogD: -5.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -0.54 |
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):