5-[(S)-2-(4-{3-[2-Methyl-4-(3-methyl-1,1-dioxo-1lambda(6)-thietan-3-ylmethoxy)-phenyl]-benzo[b]thiophen-5-ylmethoxy}-phenyl)-pent-3-ynyl]-1H-tetrazole

ID: ALA4209136

Chembl Id: CHEMBL4209136

PubChem CID: 131986035

Max Phase: Preclinical

Molecular Formula: C33H32N4O4S2

Molecular Weight: 612.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(C)CS(=O)(=O)C5)cc4C)c3c2)cc1

Standard InChI:  InChI=1S/C33H32N4O4S2/c1-4-5-25(16-32-34-36-37-35-32)24-7-9-26(10-8-24)40-17-23-6-13-31-29(15-23)30(18-42-31)28-12-11-27(14-22(28)2)41-19-33(3)20-43(38,39)21-33/h6-15,18,25H,16-17,19-21H2,1-3H3,(H,34,35,36,37)/t25-/m0/s1

Standard InChI Key:  NRDOHRGETHFOHC-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4209136

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 612.78

Molecular Weight (Monoisotopic): 612.1865

AlogP: 6.13

#Rotatable Bonds: 10

Polar Surface Area: 107.06

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.97

CX Basic pKa: ┄

CX LogP: 5.94

CX LogD: 4.39

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.79

References

1. Huang H, Winters MP, Meegalla SK, Arnoult E, Paul Lee S, Zhao S, Martin T, Rady B, Liu J, Towers M, Otieno M, Xu F, Lim HK, Silva J, Pocai A, Player MR..  (2018)  Discovery of novel benzo[b]thiophene tetrazoles as non-carboxylate GPR40 agonists.,  28  (3): [PMID:29258772] [10.1016/j.bmcl.2017.12.022]

Source

Source(1):

• Scientific Literature