(S)-3-(4-((5-((2,3-Dihydrospiro[indene-1,4'-piperidin]-1'-yl)-methyl)thiophen-2-yl)methoxy)phenyl)hex-4-ynoic Acid

ID: ALA4787498

Chembl Id: CHEMBL4787498

Cas Number: 1309435-78-6

PubChem CID: 68194743

Max Phase: Preclinical

Molecular Formula: C31H33NO3S

Molecular Weight: 499.68

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4787498

   CID 68194743

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: 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

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