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Compounds
ALA3338090

2-(2-methyl-4-oxo-3-(2-(phenylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetic acid

ID: ALA3338090

Chembl Id: CHEMBL3338090

PubChem CID: 71470732

Max Phase: Preclinical

Molecular Formula: C23H22N2O5S

Molecular Weight: 438.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O

Standard InChI: InChI=1S/C23H22N2O5S/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)31(29,30)17-8-3-2-4-9-17/h2-10H,11-14H2,1H3,(H,24,28)(H,26,27)

Standard InChI Key: YCWLFLYOMFXNRF-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3338090
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid

Associated Targets(Human)

PTGDR2 Tchem G protein-coupled receptor 44 (4688 Activities)

Discover Target: PTGDR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGDR Tclin Prostanoid DP receptor (1356 Activities)

Discover Target: PTGDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PEX16 Tbio Peroxisomal membrane protein PEX16 (26 Activities)

Discover Target: PEX16

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 438.51	Molecular Weight (Monoisotopic): 438.1249	AlogP: 2.59	#Rotatable Bonds: 6
Polar Surface Area: 105.47	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.28	CX Basic pKa: ┄	CX LogP: 2.81	CX LogD: -0.62
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.62	Np Likeness Score: -0.64

References

1. Andrés M, Buil MA, Calbet M, Casado O, Castro J, Eastwood PR, Eichhorn P, Ferrer M, Forns P, Moreno I, Petit S, Roberts RS.. (2014) Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of pyrrolopiperidinone acetic acids as CRTh2 antagonists., 24 (21): [PMID:25437503] [10.1016/j.bmcl.2014.08.026]
2. 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

Source(1):

Scientific Literature