(S)-N-(3-(2-ethyl-4-(5-(5-((isobutyl(methyl)amino)methyl)-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl)-6-methylphenoxy)-2-hydroxypropyl)-2-hydroxyacetamide

ID: ALA3798837

Chembl Id: CHEMBL3798837

PubChem CID: 66829311

Max Phase: Preclinical

Molecular Formula: C27H38N4O5S

Molecular Weight: 530.69

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO

Standard InChI:  InChI=1S/C27H38N4O5S/c1-7-19-10-20(8-18(5)25(19)35-15-21(33)11-28-24(34)14-32)26-29-27(36-30-26)22-9-17(4)23(37-22)13-31(6)12-16(2)3/h8-10,16,21,32-33H,7,11-15H2,1-6H3,(H,28,34)/t21-/m0/s1

Standard InChI Key:  GHEKPOPATTZHPU-NRFANRHFSA-N

Associated Targets(Human)

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Liver microsome (4459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4256 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: 530.69Molecular Weight (Monoisotopic): 530.2563AlogP: 3.58#Rotatable Bonds: 13
Polar Surface Area: 120.95Molecular Species: BASEHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.41CX Basic pKa: 9.13CX LogP: 4.54CX LogD: 2.80
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.31Np Likeness Score: -1.23

References

1. Lescop C, Müller C, Mathys B, Birker M, de Kanter R, Kohl C, Hess P, Nayler O, Rey M, Sieber P, Steiner B, Weller T, Bolli MH..  (2016)  Novel S1P1 receptor agonists - Part 4: Alkylaminomethyl substituted aryl head groups.,  116  [PMID:27061986] [10.1016/j.ejmech.2016.03.048]

Source