| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550078
Max Phase: Preclinical
Molecular Formula: C112H187BrN34O21
Molecular Weight: 2425.85
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@@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/C112H187BrN34O21/c1-7-9-11-12-13-14-15-16-17-18-19-20-24-46-90(150)132-75(39-26-28-54-115)93(153)141-83(62-70-35-22-21-23-36-70)99(159)135-77(41-30-56-127-109(119)120)94(154)134-76(40-29-55-126-108(117)118)95(155)136-80(51-52-89(116)149)97(157)139-81(43-32-58-129-111(123)124)105(165)147-60-34-45-88(147)104(164)137-78(42-31-57-128-110(121)122)96(156)140-82(61-69(3)4)98(158)143-86(67-148)101(161)142-84(64-73-65-125-68-131-73)100(160)133-74(38-25-27-53-114)92(152)130-66-91(151)146-59-33-44-87(146)103(163)138-79(37-10-8-2)102(162)145-112(5,6)107(168)144-85(106(166)167)63-71-47-49-72(113)50-48-71/h21-23,35-36,47-50,65,68-69,74-88,148H,7-20,24-34,37-46,51-64,66-67,114-115H2,1-6H3,(H2,116,149)(H,125,131)(H,130,152)(H,132,150)(H,133,160)(H,134,154)(H,135,159)(H,136,155)(H,137,164)(H,138,163)(H,139,157)(H,140,156)(H,141,153)(H,142,161)(H,143,158)(H,144,168)(H,145,162)(H,166,167)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
Standard InChI Key: FAVFJQCPNPIKSQ-LCGYCUFKSA-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 |
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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: 2425.85 | Molecular Weight (Monoisotopic): 2423.3793 | 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):