| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077505
Max Phase: Preclinical
Molecular Formula: C69H109BrN22O16
Molecular Weight: 1582.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)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]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Standard InChI: InChI=1S/C69H109BrN22O16/c1-6-7-14-44(61(102)90-69(4,5)66(108)89-49(65(106)107)32-39-20-22-40(70)23-21-39)84-62(103)51-18-12-29-91(51)54(95)35-79-55(96)42(15-8-9-26-71)82-59(100)48(33-41-34-76-37-80-41)87-60(101)50(36-93)88-58(99)47(31-38(2)3)86-56(97)43(16-10-27-77-67(72)73)83-63(104)52-19-13-30-92(52)64(105)46(17-11-28-78-68(74)75)85-57(98)45-24-25-53(94)81-45/h20-23,34,37-38,42-52,93H,6-19,24-33,35-36,71H2,1-5H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,104)(H,84,103)(H,85,98)(H,86,97)(H,87,101)(H,88,99)(H,89,108)(H,90,102)(H,106,107)(H4,72,73,77)(H4,74,75,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
Standard InChI Key: OTIXLTRXSJVNSB-RZGVDQIZSA-N
Associated Targets(Human)
MME Tclin Neprilysin (838 Activities)
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)
Aplnr Apelin receptor (201 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 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: Small molecule | 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: 1582.67 | Molecular Weight (Monoisotopic): 1580.7575 | 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. McKinnie SMK, Wang W, Fischer C, McDonald T, Kalin KR, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC.. (2017) Synthetic Modification within the "RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation., 60 (14): [PMID:28685579] [10.1021/acs.jmedchem.7b00723] |
| 2. Fernandez KX, Fischer C, Vu J, Gheblawi M, Wang W, Gottschalk S, Iturrioz X, Llorens-Cortés C, Oudit GY, Vederas JC.. (2021) Metabolically stable apelin-analogues, incorporating cyclohexylalanine and homoarginine, as potent apelin receptor activators., 12 (8.0): [PMID:34458742] [10.1039/D1MD00120E] |
Source
Source(1):