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ID: ALA4290300
Max Phase: Preclinical
Molecular Formula: C44H71Cl2N3O12S
Molecular Weight: 937.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOCCOCCOCCOCCCOCCOC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
Standard InChI: InChI=1S/C44H71Cl2N3O12S/c1-3-4-5-6-7-8-15-53-20-24-58-28-29-59-25-21-54-16-10-17-55-30-31-61-44(50)47-13-18-56-22-26-60-27-23-57-19-14-48-62(51,52)39-12-9-11-37(32-39)41-35-49(2)36-42-40(41)33-38(45)34-43(42)46/h9,11-12,32-34,41,48H,3-8,10,13-31,35-36H2,1-2H3,(H,47,50)/t41-/m0/s1
Standard InChI Key: KMMJDTYXNOAGLB-RWYGWLOXSA-N
Associated Targets(non-human)
Sodium/hydrogen exchanger 3 503 Activities
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: 937.03 | Molecular Weight (Monoisotopic): 935.4136 | AlogP: 6.46 | #Rotatable Bonds: 38 |
| Polar Surface Area: 161.58 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 6.54 | CX LogP: 5.92 | CX LogD: 5.86 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.07 | Np Likeness Score: -0.64 |
References
| 1. (2016) Nhe3-binding compounds and methods for inhibiting phosphate transport, |
Source
Source(1):