(S)-3-(isoxazol-3-yl)-3-(4-((2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy)phenyl)propanoic acid

ID: ALA4778264

Chembl Id: CHEMBL4778264

PubChem CID: 162644059

Max Phase: Preclinical

Molecular Formula: C25H20N4O4

Molecular Weight: 440.46

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4778264

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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

Calculated 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: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

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):

• Scientific Literature