| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038178
Max Phase: Preclinical
Molecular Formula: C22H26N4O4
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
Standard InChI: InChI=1S/C22H26N4O4/c1-12-7-16(27)8-13(2)17(12)10-18(25-22(23)24)20(28)26-11-15-6-4-3-5-14(15)9-19(26)21(29)30/h3-8,18-19,27H,9-11H2,1-2H3,(H,29,30)(H4,23,24,25)/t18-,19-/m0/s1
Standard InChI Key: UPXNEROFENYEAW-OALUTQOASA-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 |
|---|
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: 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: 410.47 | Molecular Weight (Monoisotopic): 410.1954 | AlogP: 1.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.74 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 11.59 | CX LogP: 0.92 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 0.00 |
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):