| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3038181
Max Phase: Preclinical
Molecular Formula: C37H50N8O4
Molecular Weight: 670.86
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](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C37H50N8O4/c1-23-16-29(46)17-24(2)30(23)20-33(44-37(40)41)36(49)45-22-27-13-7-6-12-26(27)19-28(45)21-42-31(14-8-9-15-38)35(48)43-32(34(39)47)18-25-10-4-3-5-11-25/h3-7,10-13,16-17,28,31-33,42,46H,8-9,14-15,18-22,38H2,1-2H3,(H2,39,47)(H,43,48)(H4,40,41,44)/t28-,31-,32-,33-/m0/s1
Standard InChI Key: WVMDYLRXHYHUSB-XGKFQTDJSA-N
Associated Targets(non-human)
Mu opioid receptor 3620 Activities
Delta opioid receptor 3127 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 |
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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: 670.86 | Molecular Weight (Monoisotopic): 670.3955 | AlogP: 1.66 | #Rotatable Bonds: 16 |
| Polar Surface Area: 212.68 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 11.40 | CX LogP: 2.22 | CX LogD: -2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: 0.20 |
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):