| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440817
Max Phase: Preclinical
Molecular Formula: C113H189BrN34O21
Molecular Weight: 2439.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Standard InChI: InChI=1S/C113H189BrN34O21/c1-8-10-12-13-14-15-16-17-18-19-20-21-25-47-91(151)133-76(40-27-29-55-116)94(154)141-83(63-71-36-23-22-24-37-71)98(158)136-78(42-31-57-128-110(120)121)95(155)135-77(41-30-56-127-109(118)119)96(156)137-80(52-53-90(117)150)97(157)139-82(44-33-59-130-112(124)125)106(166)148-61-35-46-88(148)103(163)140-81(43-32-58-129-111(122)123)105(165)146(7)89(62-70(3)4)104(164)143-86(68-149)100(160)142-84(65-74-66-126-69-132-74)99(159)134-75(39-26-28-54-115)93(153)131-67-92(152)147-60-34-45-87(147)102(162)138-79(38-11-9-2)101(161)145-113(5,6)108(169)144-85(107(167)168)64-72-48-50-73(114)51-49-72/h22-24,36-37,48-51,66,69-70,75-89,149H,8-21,25-35,38-47,52-65,67-68,115-116H2,1-7H3,(H2,117,150)(H,126,132)(H,131,153)(H,133,151)(H,134,159)(H,135,155)(H,136,158)(H,137,156)(H,138,162)(H,139,157)(H,140,163)(H,141,154)(H,142,160)(H,143,164)(H,144,169)(H,145,161)(H,167,168)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)(H4,124,125,130)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
Standard InChI Key: GQNWIKBXYGWSFC-KZVYWKKZSA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
MME Tclin Neprilysin (838 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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APLNR Tchem Apelin receptor (3301 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aplnr Apelin receptor (201 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 2439.88 | Molecular Weight (Monoisotopic): 2437.3950 | 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. Fischer C, Lamer T, Wang W, McKinnie SMK, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC.. (2019) Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents., 166 [PMID:30690406] [10.1016/j.ejmech.2019.01.040] |
Source
Source(1):