| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038185
Max Phase: Preclinical
Molecular Formula: C40H47N7O4
Molecular Weight: 689.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C40H47N7O4/c1-25-17-32(48)18-26(2)33(25)22-36(46-40(42)43)39(51)47-24-30-16-10-9-15-29(30)21-31(47)23-44-35(20-28-13-7-4-8-14-28)38(50)45-34(37(41)49)19-27-11-5-3-6-12-27/h3-18,31,34-36,44,48H,19-24H2,1-2H3,(H2,41,49)(H,45,50)(H4,42,43,46)/t31-,34-,35-,36-/m0/s1
Standard InChI Key: HTFGJKCOMNOOSW-SNZVYYTPSA-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 |
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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: 689.86 | Molecular Weight (Monoisotopic): 689.3690 | AlogP: 2.77 | #Rotatable Bonds: 14 |
| Polar Surface Area: 186.66 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 11.39 | CX LogP: 4.07 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.08 | Np Likeness Score: 0.06 |
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):