ID: ALA4780641
Chembl Id: CHEMBL4780641
PubChem CID: 51357276
Max Phase: Preclinical
Molecular Formula: C33H36N2O3
Molecular Weight: 508.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccccc34)cc2)cc1
Standard InChI: InChI=1S/C33H36N2O3/c1-3-6-28(21-32(36)37)27-13-15-29(16-14-27)38-23-26-11-9-25(10-12-26)22-35-19-17-33(18-20-35)24-34(2)31-8-5-4-7-30(31)33/h4-5,7-16,28H,17-24H2,1-2H3,(H,36,37)/t28-/m0/s1
Standard InChI Key: QRCCYPSGLCYDNW-NDEPHWFRSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 508.66 | Molecular Weight (Monoisotopic): 508.2726 | AlogP: 5.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.01 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.02 | CX Basic pKa: 9.24 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -0.21 |
| 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] |
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