2-amino-2-(2-(4'-(2-(1-hydroxyethyl)oxazol-4-yl)biphenyl-4-yl)ethyl)propane-1,3-diol hydrochloride

ID: ALA3780069

Chembl Id: CHEMBL3780069

PubChem CID: 127032588

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O4

Molecular Weight: 382.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(O)c1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl

Standard InChI:  InChI=1S/C22H26N2O4.ClH/c1-15(27)21-24-20(12-28-21)19-8-6-18(7-9-19)17-4-2-16(3-5-17)10-11-22(23,13-25)14-26;/h2-9,12,15,25-27H,10-11,13-14,23H2,1H3;1H

Standard InChI Key:  WIQCVDROVGAIMQ-UHFFFAOYSA-N

Associated Targets(Human)

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Blood (1237 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: 382.46Molecular Weight (Monoisotopic): 382.1893AlogP: 2.68#Rotatable Bonds: 8
Polar Surface Area: 112.74Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 13.06CX Basic pKa: 9.38CX LogP: 1.93CX LogD: -0.01
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.48Np Likeness Score: 0.34

References

1. Xiao Q, Jin J, Wang X, Hu J, Xi M, Tian Y, Yin D..  (2016)  Synthesis, identification, and biological activity of metabolites of two novel selective S1P1 agonists.,  24  (10): [PMID:27068143] [10.1016/j.bmc.2016.03.059]

Source