| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642564
Max Phase: Preclinical
Molecular Formula: C34H41N9O6
Molecular Weight: 671.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
Standard InChI: InChI=1S/C34H41N9O6/c1-19(30(36)45)29(28-9-5-15-49-28)43-33(48)27(17-21-18-40-25-7-3-2-6-23(21)25)42-32(47)26(8-4-14-39-34(37)38)41-31(46)24(35)16-20-10-12-22(44)13-11-20/h2-3,5-7,9-13,15,18,24,26-27,29,40,44H,1,4,8,14,16-17,35H2,(H2,36,45)(H,41,46)(H,42,47)(H,43,48)(H4,37,38,39)/t24-,26+,27-,29+/m0/s1
Standard InChI Key: AFPIGIHSWVQYED-DXLYGPJMSA-N
Associated Targets(Human)
Mu opioid receptor 19785 Activities
Associated Targets(non-human)
Delta opioid receptor 3911 Activities
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Mu opioid receptor 6060 Activities
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Mus musculus 284745 Activities
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Kappa opioid receptor 774 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 671.76 | Molecular Weight (Monoisotopic): 671.3180 | AlogP: 0.71 | #Rotatable Bonds: 17 |
| Polar Surface Area: 267.47 | Molecular Species: BASE | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 11.56 | CX LogP: -0.31 | CX LogD: -2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: 0.11 |
References
| 1. Zhao L, Luo K, Wang Z, Wang Y, Zhang X, Yang D, Ma M, Zhou J, Cui J, Wang J, Han CZ, Liu X, Wang R.. (2020) Design, synthesis, and biological activity of new endomorphin analogs with multi-site modifications., 28 (9): [PMID:32199689] [10.1016/j.bmc.2020.115438] |
Source
Source(1):