| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038182
Max Phase: Preclinical
Molecular Formula: C38H42N6O5
Molecular Weight: 662.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C38H42N6O5/c39-38(40)43-33(20-27-15-17-31(45)18-16-27)36(47)44-24-29-14-8-7-13-28(29)22-30(44)23-41-32(19-25-9-3-1-4-10-25)35(46)42-34(37(48)49)21-26-11-5-2-6-12-26/h1-18,30,32-34,41,45H,19-24H2,(H,42,46)(H,48,49)(H4,39,40,43)/t30-,32-,33-,34-/m0/s1
Standard InChI Key: ITTXXJPDPMIZNK-DYTOPAQESA-N
Associated Targets(non-human)
Delta opioid receptor 3127 Activities
mu/kappa opioid receptor 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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: 662.79 | Molecular Weight (Monoisotopic): 662.3217 | AlogP: 2.75 | #Rotatable Bonds: 14 |
| Polar Surface Area: 180.87 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 11.37 | CX LogP: 2.52 | CX LogD: 1.89 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.08 | Np Likeness Score: 0.11 |
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):