| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038187
Max Phase: Preclinical
Molecular Formula: C38H40N6O6
Molecular Weight: 676.77
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C38H40N6O6/c39-38(40)43-31(20-26-15-17-29(45)18-16-26)36(48)44-23-28-14-8-7-13-27(28)22-33(44)35(47)41-30(19-24-9-3-1-4-10-24)34(46)42-32(37(49)50)21-25-11-5-2-6-12-25/h1-18,30-33,45H,19-23H2,(H,41,47)(H,42,46)(H,49,50)(H4,39,40,43)/t30-,31-,32-,33-/m0/s1
Standard InChI Key: VJIZTZDGNUBQTD-YRCZKMHPSA-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: 676.77 | Molecular Weight (Monoisotopic): 676.3009 | AlogP: 2.28 | #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: 11.32 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.08 | Np Likeness Score: -0.07 |
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):