| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472749
Max Phase: Preclinical
Molecular Formula: C127H198BrN35O29
Molecular Weight: 2759.10
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)N(C)C(=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/C127H198BrN35O29/c1-7-8-32-92(114(176)160-127(4,5)121(184)159-98(120(182)183)71-80-41-43-81(128)44-42-80)153-115(177)100-39-24-55-162(100)105(167)74-146-106(168)88(33-16-18-48-129)149-112(174)97(72-82-73-140-77-147-82)157-113(175)99(75-164)158-117(179)102(69-78(2)3)161(6)118(180)94(37-22-52-143-124(136)137)155-116(178)101-40-25-56-163(101)119(181)95(38-23-53-144-125(138)139)154-110(172)93(45-46-103(131)165)152-109(171)90(35-20-50-141-122(132)133)150-108(170)91(36-21-51-142-123(134)135)151-111(173)96(70-79-26-10-9-11-27-79)156-107(169)89(34-17-19-49-130)148-104(166)47-57-186-59-61-188-63-65-190-67-68-191-66-64-189-62-60-187-58-54-145-126(185)192-76-87-85-30-14-12-28-83(85)84-29-13-15-31-86(84)87/h9-15,26-31,41-44,73,77-78,87-102,164H,7-8,16-25,32-40,45-72,74-76,129-130H2,1-6H3,(H2,131,165)(H,140,147)(H,145,185)(H,146,168)(H,148,166)(H,149,174)(H,150,170)(H,151,173)(H,152,171)(H,153,177)(H,154,172)(H,155,178)(H,156,169)(H,157,175)(H,158,179)(H,159,184)(H,160,176)(H,182,183)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
Standard InChI Key: MANYOOSEQMUKFO-NHWMPMGMSA-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 |
|---|
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: 2759.10 | Molecular Weight (Monoisotopic): 2756.4278 | 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):