| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4288398
Max Phase: Preclinical
Molecular Formula: C113H154Cl8N18O26S4
Molecular Weight: 2592.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
Standard InChI: InChI=1S/C113H154Cl8N18O26S4/c1-134-72-96(92-64-84(114)68-104(118)100(92)76-134)80-10-5-14-88(60-80)166(146,147)130-28-42-160-52-48-156-38-24-126-110(142)122-20-32-138(33-21-123-111(143)127-25-39-157-49-53-161-43-29-131-167(148,149)89-15-6-11-81(61-89)97-73-135(2)77-101-93(97)65-85(115)69-105(101)119)108(140)18-9-36-154-46-56-164-58-59-165-57-47-155-37-19-109(141)139(34-22-124-112(144)128-26-40-158-50-54-162-44-30-132-168(150,151)90-16-7-12-82(62-90)98-74-136(3)78-102-94(98)66-86(116)70-106(102)120)35-23-125-113(145)129-27-41-159-51-55-163-45-31-133-169(152,153)91-17-8-13-83(63-91)99-75-137(4)79-103-95(99)67-87(117)71-107(103)121/h5-8,10-17,60-71,96-99,130-133H,9,18-59,72-79H2,1-4H3,(H2,122,126,142)(H2,123,127,143)(H2,124,128,144)(H2,125,129,145)/t96-,97-,98-,99-/m0/s1
Standard InChI Key: BKWYJOILMAABRF-OLEHJRTRSA-N
Associated Targets(Human)
Sodium/hydrogen exchanger 3 483 Activities
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 |
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 2592.47 | Molecular Weight (Monoisotopic): 2586.7673 | 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):