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{6-Methyl-7-[2-(phenylsulfonyl)benzyl]pyrrolo[1,2-c]pyrimidin-5-yl}acetic acid

ID: ALA3774535

Chembl Id: CHEMBL3774535

PubChem CID: 127033310

Max Phase: Preclinical

Molecular Formula: C23H20N2O4S

Molecular Weight: 420.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(CC(=O)O)c2ccncn2c1Cc1ccccc1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C23H20N2O4S/c1-16-19(14-23(26)27)20-11-12-24-15-25(20)21(16)13-17-7-5-6-10-22(17)30(28,29)18-8-3-2-4-9-18/h2-12,15H,13-14H2,1H3,(H,26,27)

Standard InChI Key:  RVDOECSZSQKQJA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3774535

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Associated Targets(Human)

PEX16 Tbio Peroxisomal membrane protein PEX16 (26 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGDR2 Tchem G protein-coupled receptor 44 (4688 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

Calculated Properties

Molecular Weight: 420.49Molecular Weight (Monoisotopic): 420.1144AlogP: 3.69#Rotatable Bonds: 6
Polar Surface Area: 88.74Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.43CX Basic pKa: 1.88CX LogP: 3.20CX LogD: -0.03
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.51Np Likeness Score: -0.81

References

1. Buil MA, Calbet M, Castillo M, Castro J, Esteve C, Ferrer M, Forns P, González J, López S, Roberts RS, Sevilla S, Vidal B, Vidal L, Vilaseca P..  (2016)  Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of sulphone-based CRTh2 antagonists.,  113  [PMID:26922232] [10.1016/j.ejmech.2016.02.023]

Source