| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038179
Max Phase: Preclinical
Molecular Formula: C37H48N8O5
Molecular Weight: 684.84
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](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C37H48N8O5/c1-22-16-27(46)17-23(2)28(22)20-31(44-37(40)41)36(50)45-21-26-13-7-6-12-25(26)19-32(45)35(49)42-29(14-8-9-15-38)34(48)43-30(33(39)47)18-24-10-4-3-5-11-24/h3-7,10-13,16-17,29-32,46H,8-9,14-15,18-21,38H2,1-2H3,(H2,39,47)(H,42,49)(H,43,48)(H4,40,41,44)/t29-,30-,31-,32-/m0/s1
Standard InChI Key: GBLYOVUOLPEFOE-YDPTYEFTSA-N
Associated Targets(non-human)
Delta opioid receptor 3127 Activities
Mu opioid receptor 3620 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: 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: 684.84 | Molecular Weight (Monoisotopic): 684.3748 | AlogP: 1.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 229.75 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 11.36 | CX LogP: 1.62 | CX LogD: -2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.07 | Np Likeness Score: 0.02 |
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):