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ID: ALA4740561
Max Phase: Preclinical
Molecular Formula: C50H64N12O9
Molecular Weight: 977.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(Cc2ccccc2)C(=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/C50H64N12O9/c1-31-43(65)58-38(27-33-16-7-3-8-17-33)48(70)62-25-13-22-40(62)49(71)61-24-12-21-39(61)46(68)57-35(20-11-23-54-50(52)53)44(66)59-37(26-32-14-5-2-6-15-32)47(69)60(29-34-18-9-4-10-19-34)30-42(64)56-36(28-41(51)63)45(67)55-31/h2-10,14-19,31,35-40H,11-13,20-30H2,1H3,(H2,51,63)(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)(H4,52,53,54)/t31-,35-,36-,37-,38-,39-,40+/m0/s1
Standard InChI Key: PTAWHKBYGNKZHT-NETOACFBSA-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: 977.14 | Molecular Weight (Monoisotopic): 976.4919 | AlogP: -0.92 | #Rotatable Bonds: 12 |
| Polar Surface Area: 311.42 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 21 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 11.39 | CX LogP: -2.12 | CX LogD: -3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 71 | QED Weighted: 0.06 | Np Likeness Score: 0.44 |
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):