| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294697
Max Phase: Preclinical
Molecular Formula: C109H144Cl8N14O24S4
Molecular Weight: 2446.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)[C@@H]3CCCC[C@H]3N(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
Standard InChI: InChI=1S/C109H144Cl8N14O24S4/c1-126-63-92(88-55-80(110)59-100(114)96(88)67-126)76-11-7-15-84(51-76)156(136,137)122-25-32-148-39-46-151-42-35-144-28-21-118-106(132)71-130(72-107(133)119-22-29-145-36-43-152-47-40-149-33-26-123-157(138,139)85-16-8-12-77(52-85)93-64-127(2)68-97-89(93)56-81(111)60-101(97)115)104-19-5-6-20-105(104)131(74-109(135)121-24-31-147-38-45-154-49-50-155-75-125-159(142,143)87-18-10-14-79(54-87)95-66-129(4)70-99-91(95)58-83(113)62-103(99)117)73-108(134)120-23-30-146-37-44-153-48-41-150-34-27-124-158(140,141)86-17-9-13-78(53-86)94-65-128(3)69-98-90(94)57-82(112)61-102(98)116/h7-18,51-62,92-95,104-105,122-125H,5-6,19-50,63-75H2,1-4H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)/t92-,93-,94-,95-,104+,105+/m0/s1
Standard InChI Key: TZDGAGHBKVFFTG-KHJDEZEWSA-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: 2446.32 | Molecular Weight (Monoisotopic): 2440.6869 | 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):