| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950244
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N2O6
Molecular Weight: 485.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
Standard InChI: InChI=1S/C22H26Cl2N2O6/c1-26-8-15(14-6-12(23)7-17(24)16(14)9-26)11-3-2-4-13(5-11)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,15,18-21,27-31H,8-10H2,1H3,(H,25,32)/t15?,18-,19-,20+,21-/m1/s1
Standard InChI Key: XWJSKDLFYUFZLF-ZGMNTDJNSA-N
Associated Targets(Human)
Sodium/hydrogen exchanger 3 483 Activities
Nucleosome assembly protein 1-like 4 5 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Sodium/hydrogen exchanger 3 503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 485.36 | Molecular Weight (Monoisotopic): 484.1168 | AlogP: 0.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 7.07 | CX LogP: 0.71 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.09 |
References
| 1. (2014) NHE3-binding compounds and methods for inhibiting phosphate transport, |
| 2. Jacobs JW, Leadbetter MR, Bell N, Koo-McCoy S, Carreras CW, He L, Kohler J, Kozuka K, Labonté ED, Navre M, Spencer AG, Charmot D.. (2022) Discovery of Tenapanor: A First-in-Class Minimally Systemic Inhibitor of Intestinal Na+/H+ Exchanger Isoform 3., 13 (7.0): [PMID:35859876] [10.1021/acsmedchemlett.2c00037] |
Source
Source(2):