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ID: ALA3799563
Max Phase: Preclinical
Molecular Formula: C46H67N13O10
Molecular Weight: 962.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Standard InChI: InChI=1S/C46H67N13O10/c47-14-7-17-66-19-21-68-22-20-67-18-8-16-52-40(60)28-69-29-41(61)56-39(25-33-27-51-30-55-33)45(65)59-38(23-31-9-2-1-3-10-31)44(64)57-36(13-6-15-53-46(49)50)43(63)58-37(42(48)62)24-32-26-54-35-12-5-4-11-34(32)35/h1-5,9-12,26-27,30,36-39,54H,6-8,13-25,28-29,47H2,(H2,48,62)(H,51,55)(H,52,60)(H,56,61)(H,57,64)(H,58,63)(H,59,65)(H4,49,50,53)/t36-,37-,38+,39-/m0/s1
Standard InChI Key: AQJDAJIMJIJQME-RUPCYPOASA-N
Associated Targets(Human)
MC4R Tclin Melanocortin receptor 4 (10016 Activities)
Associated Targets(non-human)
Mc1r Melanocortin receptor 1 (1101 Activities)
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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: 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 |
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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: 962.12 | Molecular Weight (Monoisotopic): 961.5134 | AlogP: -1.47 | #Rotatable Bonds: 35 |
| Polar Surface Area: 357.90 | Molecular Species: BASE | HBA: 13 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 11.56 | CX LogP: -4.33 | CX LogD: -8.57 |
| Aromatic Rings: 4 | Heavy Atoms: 69 | QED Weighted: 0.01 | Np Likeness Score: -0.23 |
References
| 1. Lensing CJ, Freeman KT, Schnell SM, Adank DN, Speth RC, Haskell-Luevano C.. (2016) An in Vitro and in Vivo Investigation of Bivalent Ligands That Display Preferential Binding and Functional Activity for Different Melanocortin Receptor Homodimers., 59 (7): [PMID:26959173] [10.1021/acs.jmedchem.5b01894] |
| 2. Lensing CJ, Freeman KT, Schnell SM, Speth RC, Zarth AT, Haskell-Luevano C.. (2018) Developing a Biased Unmatched Bivalent Ligand (BUmBL) Design Strategy to Target the GPCR Homodimer Allosteric Signaling (cAMP over β-Arrestin 2 Recruitment) Within the Melanocortin Receptors., 62 (1): [PMID:29669202] [10.1021/acs.jmedchem.8b00238] |
Source
Source(1):