| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285725
Max Phase: Preclinical
Molecular Formula: C25H30N6O2
Molecular Weight: 446.56
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1
Standard InChI: InChI=1S/C25H30N6O2/c1-16-6-7-19(18(3)11-16)8-9-27-25-29-22(28-24(26)30-25)15-33-21-13-17(2)12-20(14-21)31-10-4-5-23(31)32/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H3,26,27,28,29,30)
Standard InChI Key: RRIMUXBDHPQTDG-UHFFFAOYSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 446.56 | Molecular Weight (Monoisotopic): 446.2430 | AlogP: 3.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.18 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.59 |
References
| 1. Lückmann M, Shenol A, Nissen TAD, Petersen JE, Kouvchinov D, Schwartz TW, Frimurer TM.. (2022) Optimization of First-in-Class Dual-Acting FFAR1/FFAR4 Allosteric Modulators with Novel Mode of Action., 13 (12.0): [PMID:36518697] [10.1021/acsmedchemlett.2c00160] |
Source
Source(1):