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ID: ALA4096579
Max Phase: Preclinical
Molecular Formula: C25H21FN2O3
Molecular Weight: 416.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nn(-c2ccc(C)cc2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12
Standard InChI: InChI=1S/C25H21FN2O3/c1-14-3-9-18(10-4-14)28-22-12-17(11-21(26)23(22)24(27-28)31-2)15-5-7-16(8-6-15)19-13-20(19)25(29)30/h3-12,19-20H,13H2,1-2H3,(H,29,30)/t19-,20+/m1/s1
Standard InChI Key: VAIBBLPRASEICM-UXHICEINSA-N
Associated Targets(Human)
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
Associated Targets(non-human)
Ffar1 Free fatty acid receptor 1 (306 Activities)
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Plasma (6361 Activities)
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Mus musculus (284745 Activities)
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Ffar4 Omega-3 fatty acid receptor 1 (147 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: 416.45 | Molecular Weight (Monoisotopic): 416.1536 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.37 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 2.91 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.79 |
References
| 1. McCoull W, Bailey A, Barton P, Birch AM, Brown AJ, Butler HS, Boyd S, Butlin RJ, Chappell B, Clarkson P, Collins S, Davies RM, Ertan A, Hammond CD, Holmes JL, Lenaghan C, Midha A, Morentin-Gutierrez P, Moore JE, Raubo P, Robb G.. (2017) Indazole-6-phenylcyclopropylcarboxylic Acids as Selective GPR120 Agonists with in Vivo Efficacy., 60 (7): [PMID:28374589] [10.1021/acs.jmedchem.7b00210] |
Source
Source(1):