| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038186
Max Phase: Preclinical
Molecular Formula: C40H44N6O6
Molecular Weight: 704.83
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C40H44N6O6/c1-24-17-30(47)18-25(2)31(24)22-33(45-40(41)42)38(50)46-23-29-16-10-9-15-28(29)21-35(46)37(49)43-32(19-26-11-5-3-6-12-26)36(48)44-34(39(51)52)20-27-13-7-4-8-14-27/h3-18,32-35,47H,19-23H2,1-2H3,(H,43,49)(H,44,48)(H,51,52)(H4,41,42,45)/t32-,33-,34-,35-/m0/s1
Standard InChI Key: GMXYZKQOJAODEJ-BBACVFHCSA-N
Associated Targets(non-human)
mu/kappa opioid receptor 15 Activities
Delta opioid receptor 3127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kappa opioid receptor 4577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Delta opioid receptor 3911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mu opioid receptor 6060 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: Protein | 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: 704.83 | Molecular Weight (Monoisotopic): 704.3322 | AlogP: 2.90 | #Rotatable Bonds: 13 |
| Polar Surface Area: 197.94 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 11.38 | CX LogP: 3.16 | CX LogD: 3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: -0.04 |
References
| 1. Weltrowska G, Nguyen TM, Chung NN, Wilkes BC, Schiller PW.. (2013) N-terminal guanidinylation of TIPP (Tyr-Tic-Phe-Phe) peptides results in major changes of the opioid activity profile., 23 (18): [PMID:23932788] [10.1016/j.bmcl.2013.07.036] |
Source
Source(1):