2-[(3S,4R)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(cyclopent-1-en-1-ylmethyl)piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid

ID: ALA4539605

PubChem CID: 71293607

Max Phase: Preclinical

Molecular Formula: C27H35ClF3N3O3

Molecular Weight: 542.04

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1

Standard InChI:  InChI=1S/C27H35ClF3N3O3/c1-18-14-34(16-21-22(27(29,30)31)7-4-8-23(21)28)17-26(18,13-24(35)36)25(37)32-20-9-11-33(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20H,2-3,6,9-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1

Standard InChI Key:  DSKULBBWMLJIIN-HFJWLAOPSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 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: 542.04Molecular Weight (Monoisotopic): 541.2319AlogP: 4.96#Rotatable Bonds: 8
Polar Surface Area: 72.88Molecular Species: ZWITTERIONHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.92CX Basic pKa: 8.93CX LogP: 0.99CX LogD: 0.40
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.46Np Likeness Score: -0.65

References

1.  (2014)  Pyrrolidine-3-ylacetic acid derivative, 

Source