3-(5-((4-((S)-1-(1H-tetrazol-5-yl)pent-3-yn-2-yl)phenoxy)methyl)benzo[b]thiophen-3-yl)-2-methylpyridine

ID: ALA4206579

Chembl Id: CHEMBL4206579

PubChem CID: 131986065

Max Phase: Preclinical

Molecular Formula: C27H23N5OS

Molecular Weight: 465.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cccnc4C)c3c2)cc1

Standard InChI:  InChI=1S/C27H23N5OS/c1-3-5-21(15-27-29-31-32-30-27)20-8-10-22(11-9-20)33-16-19-7-12-26-24(14-19)25(17-34-26)23-6-4-13-28-18(23)2/h4,6-14,17,21H,15-16H2,1-2H3,(H,29,30,31,32)/t21-/m0/s1

Standard InChI Key:  JVTQMGVTMFTYCZ-NRFANRHFSA-N

Alternative Forms

  1. Parent:

    ALA4206579

    ---

Associated Targets(Human)

FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ffar1 Free fatty acid receptor 1 (307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 465.58Molecular Weight (Monoisotopic): 465.1623AlogP: 5.71#Rotatable Bonds: 7
Polar Surface Area: 76.58Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.83CX Basic pKa: 5.54CX LogP: 4.58CX LogD: 3.84
Aromatic Rings: 5Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -1.06

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