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

ID: ALA3781997

Chembl Id: CHEMBL3781997

PubChem CID: 127034581

Max Phase: Preclinical

Molecular Formula: C23H29ClN2O4

Molecular Weight: 396.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(O)Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl

Standard InChI:  InChI=1S/C23H28N2O4.ClH/c1-16(28)12-22-25-21(13-29-22)20-8-6-19(7-9-20)18-4-2-17(3-5-18)10-11-23(24,14-26)15-27;/h2-9,13,16,26-28H,10-12,14-15,24H2,1H3;1H

Standard InChI Key:  VLWGMOFMMFNIPC-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)

Blood (1237 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 396.49Molecular Weight (Monoisotopic): 396.2049AlogP: 2.55#Rotatable Bonds: 9
Polar Surface Area: 112.74Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.38CX LogP: 2.02CX LogD: 0.07
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.44Np Likeness Score: 0.29

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