| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129688
Max Phase: Preclinical
Molecular Formula: C19H17N5O4S2
Molecular Weight: 443.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
Standard InChI: InChI=1S/C19H17N5O4S2/c1-28-15-7-3-13(4-8-15)17(25)23-19(29)22-14-5-9-16(10-6-14)30(26,27)24-18-20-11-2-12-21-18/h2-12H,1H3,(H,20,21,24)(H2,22,23,25,29)
Standard InChI Key: UWCJNGGGPOZOBD-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: 443.51 | Molecular Weight (Monoisotopic): 443.0722 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -2.00 |
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):