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ID: ALA4778264
Max Phase: Preclinical
Molecular Formula: C25H20N4O4
Molecular Weight: 440.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
Standard InChI: InChI=1S/C25H20N4O4/c30-24(31)14-21(22-12-13-33-28-22)18-7-9-20(10-8-18)32-16-17-6-11-23-26-25(27-29(23)15-17)19-4-2-1-3-5-19/h1-13,15,21H,14,16H2,(H,30,31)/t21-/m0/s1
Standard InChI Key: KIZDOKWMTBVGAP-NRFANRHFSA-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: 440.46 | Molecular Weight (Monoisotopic): 440.1485 | AlogP: 4.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.75 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 1.67 | CX LogP: 5.32 | CX LogD: 2.17 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.20 |
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):