(R)-2-Amino-4-(4'-(2-propyloxazol-4-yl)-[1,1'-biphenyl]-4-yl)butan-1-ol hydrochloride

ID: ALA4788098

Chembl Id: CHEMBL4788098

PubChem CID: 162669107

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O2

Molecular Weight: 350.46

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1nc(-c2ccc(-c3ccc(CC[C@@H](N)CO)cc3)cc2)co1.Cl

Standard InChI:  InChI=1S/C22H26N2O2.ClH/c1-2-3-22-24-21(15-26-22)19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-20(23)14-25;/h4-5,7-12,15,20,25H,2-3,6,13-14,23H2,1H3;1H/t20-;/m1./s1

Standard InChI Key:  PZYOQSNLCKIAGD-VEIFNGETSA-N

Associated Targets(Human)

SPHK2 Tchem Sphingosine kinase 1/2 (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sphk1 Sphingosine kinase 1/2 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 350.46Molecular Weight (Monoisotopic): 350.1994AlogP: 4.21#Rotatable Bonds: 8
Polar Surface Area: 72.28Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.67CX LogP: 4.09CX LogD: 1.89
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.64Np Likeness Score: -0.05

References

1. Xiao Q,Hu M,Chen S,Shi Z,Hu J,Xie P,Yin D.  (2020)  Design and synthesis of analogues of the sphingosine-1-phosphate receptor 1 agonist IMMH001 with improved phosphorylation rate in human blood.,  28  (21.0): [PMID:33065444] [10.1016/j.bmc.2020.115722]

Source