| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128081
Max Phase: Preclinical
Molecular Formula: C18H14ClN5O3S2
Molecular Weight: 447.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C18H14ClN5O3S2/c19-15-5-2-1-4-14(15)16(25)23-18(28)22-12-6-8-13(9-7-12)29(26,27)24-17-20-10-3-11-21-17/h1-11H,(H,20,21,24)(H2,22,23,25,28)
Standard InChI Key: YQGAXKUYSYRSQL-UHFFFAOYSA-N
Associated Targets(non-human)
Intestinal alkaline phosphatase 300 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: 447.93 | Molecular Weight (Monoisotopic): 447.0227 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -2.30 |
References
| 1. Sajid-Ur-Rehman, Saeed A, Saddique G, Ali Channar P, Ali Larik F, Abbas Q, Hassan M, Raza H, Fattah TA, Seo SY.. (2018) Synthesis of sulfadiazinyl acyl/aryl thiourea derivatives as calf intestinal alkaline phosphatase inhibitors, pharmacokinetic properties, lead optimization, Lineweaver-Burk plot evaluation and binding analysis., 26 (12): [PMID:29884581] [10.1016/j.bmc.2018.06.002] |
Source
Source(1):