| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464954
Max Phase: Preclinical
Molecular Formula: C126H196BrN35O29
Molecular Weight: 2745.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Standard InChI: InChI=1S/C126H196BrN35O29/c1-6-7-31-92(115(177)160-126(4,5)120(183)159-98(119(181)182)70-79-40-42-80(127)43-41-79)153-116(178)100-38-23-54-161(100)104(166)73-145-105(167)87(32-15-17-47-128)148-113(175)97(71-81-72-139-76-146-81)157-114(176)99(74-163)158-111(173)95(68-77(2)3)155-109(171)91(36-21-51-142-123(135)136)152-117(179)101-39-24-55-162(101)118(180)94(37-22-52-143-124(137)138)154-110(172)93(44-45-102(130)164)151-108(170)89(34-19-49-140-121(131)132)149-107(169)90(35-20-50-141-122(133)134)150-112(174)96(69-78-25-9-8-10-26-78)156-106(168)88(33-16-18-48-129)147-103(165)46-56-185-58-60-187-62-64-189-66-67-190-65-63-188-61-59-186-57-53-144-125(184)191-75-86-84-29-13-11-27-82(84)83-28-12-14-30-85(83)86/h8-14,25-30,40-43,72,76-77,86-101,163H,6-7,15-24,31-39,44-71,73-75,128-129H2,1-5H3,(H2,130,164)(H,139,146)(H,144,184)(H,145,167)(H,147,165)(H,148,175)(H,149,169)(H,150,174)(H,151,170)(H,152,179)(H,153,178)(H,154,172)(H,155,171)(H,156,168)(H,157,176)(H,158,173)(H,159,183)(H,160,177)(H,181,182)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1
Standard InChI Key: SDGYDANVNBTKMS-YITLRHEISA-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: 2745.07 | Molecular Weight (Monoisotopic): 2742.4122 | 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):