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ID: ALA4783190
Max Phase: Preclinical
Molecular Formula: C30H30FNO3
Molecular Weight: 471.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
Standard InChI: InChI=1S/C30H30FNO3/c31-28-19-26(11-9-25(28)10-12-29(33)34)35-21-23-7-5-22(6-8-23)20-32-17-15-30(16-18-32)14-13-24-3-1-2-4-27(24)30/h1-9,11,13-14,19H,10,12,15-18,20-21H2,(H,33,34)
Standard InChI Key: ZINQKEIMTDJCFG-UHFFFAOYSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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Associated Targets(non-human)
Ffar1 Free fatty acid receptor 1 (307 Activities)
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Ffar1 Free fatty acid receptor 1 (306 Activities)
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Mus musculus (284745 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 |
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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: 471.57 | Molecular Weight (Monoisotopic): 471.2210 | AlogP: 5.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.27 | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.46 |
References
| 1. Hamdouchi C,Kahl SD,Patel Lewis A,Cardona GR,Zink RW,Chen K,Eessalu TE,Ficorilli JV,Marcelo MC,Otto KA,Wilbur KL,Lineswala JP,Piper JL,Coffey DS,Sweetana SA,Haas JV,Brooks DA,Pratt EJ,Belin RM,Deeg MA,Ma X,Cannady EA,Johnson JT,Yumibe NP,Chen Q,Maiti P,Montrose-Rafizadeh C,Chen Y,Reifel Miller A. (2016) The Discovery, Preclinical, and Early Clinical Development of Potent and Selective GPR40 Agonists for the Treatment of Type 2 Diabetes Mellitus (LY2881835, LY2922083, and LY2922470)., 59 (24.0): [PMID:27749056] [10.1021/acs.jmedchem.6b00892] |
Source
Source(1):