| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764556
Max Phase: Preclinical
Molecular Formula: C49H64N12O8
Molecular Weight: 949.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=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/C49H64N12O8/c1-31-42(63)57-37(27-33-16-7-3-8-17-33)47(68)61-25-13-22-40(61)48(69)60-24-12-21-39(60)45(66)56-35(20-11-23-53-49(51)52)46(67)59(29-34-18-9-4-10-19-34)30-41(62)55-36(26-32-14-5-2-6-15-32)43(64)58-38(28-50)44(65)54-31/h2-10,14-19,31,35-40H,11-13,20-30,50H2,1H3,(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H4,51,52,53)/t31-,35-,36-,37-,38-,39-,40+/m0/s1
Standard InChI Key: YMFUSEKOQJBWKN-NETOACFBSA-N
Associated Targets(non-human)
Mc1r Melanocortin receptor 1 (1101 Activities)
Mc3r Melanocortin receptor 3 (1119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mc4r Melanocortin receptor 4 (1205 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mc5r Melanocortin receptor 5 (870 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: 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 |
|---|
Properties
| Molecular Weight: 949.13 | Molecular Weight (Monoisotopic): 948.4970 | AlogP: -0.84 | #Rotatable Bonds: 11 |
| 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: 11.57 | CX Basic pKa: 11.40 | CX LogP: -1.82 | CX LogD: -4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 69 | QED Weighted: 0.06 | Np Likeness Score: 0.45 |
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):