| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4747778
Max Phase: Preclinical
Molecular Formula: C50H66N12O8
Molecular Weight: 963.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(=O)CN(CCN)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C50H66N12O8/c1-32-43(64)58-39(30-35-18-9-4-10-19-35)48(69)62-26-13-22-41(62)49(70)61-25-12-21-40(61)46(67)56-36(20-11-24-54-50(52)53)44(65)57-37(28-33-14-5-2-6-15-33)45(66)59-38(29-34-16-7-3-8-17-34)47(68)60(27-23-51)31-42(63)55-32/h2-10,14-19,32,36-41H,11-13,20-31,51H2,1H3,(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H4,52,53,54)/t32-,36-,37-,38-,39-,40-,41+/m0/s1
Standard InChI Key: CPQMVJLVQNQWOE-JHGMFKEXSA-N
Associated Targets(non-human)
Mc1r Melanocortin receptor 1 (1101 Activities)
Mc3r Melanocortin receptor 3 (1119 Activities)
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Mc4r Melanocortin receptor 4 (1205 Activities)
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Mc5r Melanocortin receptor 5 (870 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: 963.15 | Molecular Weight (Monoisotopic): 962.5127 | AlogP: -0.80 | #Rotatable Bonds: 12 |
| Polar Surface Area: 294.35 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 11.47 | CX LogP: -1.57 | CX LogD: -4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 70 | QED Weighted: 0.06 | Np Likeness Score: 0.48 |
References
| 1. Ericson MD,Freeman KT,Haskell-Luevano C. (2020) Peptoid NPhe in AGRP-Based c[Pro-Arg-Phe-Phe-Xxx-Ala-Phe-DPro] Scaffolds Maintain Mouse MC4R Antagonist Potency., 11 (10): [PMID:33062177] [10.1021/acsmedchemlett.9b00641] |
Source
Source(1):