| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4285127
Max Phase: Preclinical
Molecular Formula: C134H178Cl10N18O30S5
Molecular Weight: 3035.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
Standard InChI: InChI=1S/C134H178Cl10N18O30S5/c1-155-80-115(110-70-100(135)75-125(140)120(110)85-155)95-11-6-16-105(65-95)193(168,169)150-26-40-183-50-60-188-55-45-178-35-21-145-130(163)90-160(31-33-161(91-131(164)146-22-36-179-46-56-189-61-51-184-41-27-151-194(170,171)106-17-7-12-96(66-106)116-81-156(2)86-121-111(116)71-101(136)76-126(121)141)92-132(165)147-23-37-180-47-57-190-62-52-185-42-28-152-195(172,173)107-18-8-13-97(67-107)117-82-157(3)87-122-112(117)72-102(137)77-127(122)142)32-34-162(93-133(166)148-24-38-181-48-58-191-63-53-186-43-29-153-196(174,175)108-19-9-14-98(68-108)118-83-158(4)88-123-113(118)73-103(138)78-128(123)143)94-134(167)149-25-39-182-49-59-192-64-54-187-44-30-154-197(176,177)109-20-10-15-99(69-109)119-84-159(5)89-124-114(119)74-104(139)79-129(124)144/h6-20,65-79,115-119,150-154H,21-64,80-94H2,1-5H3,(H,145,163)(H,146,164)(H,147,165)(H,148,166)(H,149,167)/t115-,116-,117-,118-,119-/m0/s1
Standard InChI Key: KWGAZSCLSKRXDB-KDPMWXOTSA-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: 3035.86 | Molecular Weight (Monoisotopic): 3028.8445 | 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):