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ID: ALA4787498
Max Phase: Preclinical
Molecular Formula: C31H33NO3S
Molecular Weight: 499.68
Molecule Type: Unknown
Associated Items:
ID: ALA4787498
Max Phase: Preclinical
Molecular Formula: C31H33NO3S
Molecular Weight: 499.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1
Standard InChI: InChI=1S/C31H33NO3S/c1-2-5-25(20-30(33)34)23-8-10-26(11-9-23)35-22-28-13-12-27(36-28)21-32-18-16-31(17-19-32)15-14-24-6-3-4-7-29(24)31/h3-4,6-13,25H,14-22H2,1H3,(H,33,34)/t25-/m0/s1
Standard InChI Key: LGIUHWQDGPFXSG-VWLOTQADSA-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: 499.68 | Molecular Weight (Monoisotopic): 499.2181 | AlogP: 6.39 | #Rotatable Bonds: 8 |
Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.70 | CX Basic pKa: 8.91 | CX LogP: 4.26 | CX LogD: 4.25 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -0.44 |
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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