| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4286458
Max Phase: Preclinical
Molecular Formula: C50H68Cl6N8O10S2
Molecular Weight: 1145.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl
Standard InChI: InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-8-10-39(11-9-35)73(65,66)59-16-20-71-24-22-69-18-14-57-49(63)55-12-3-4-13-56-50(64)58-15-19-70-23-25-72-21-17-60-74(67,68)40-7-5-6-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-11,26-30,43-44,59-60H,3-4,12-25,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44-;;/m0../s1
Standard InChI Key: HJOARWJYLHFTDH-OWRGXFNZSA-N
Associated Targets(Human)
Sodium/hydrogen exchanger 3 483 Activities
Sodium-dependent phosphate transport protein 2B 105 Activities
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Associated Targets(non-human)
Sodium/hydrogen exchanger 3 503 Activities
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Rattus norvegicus 775804 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 1145.07 | Molecular Weight (Monoisotopic): 1142.3097 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. (2016) Nhe3-binding compounds and methods for inhibiting phosphate transport, |
Source
Source(1):