(R)-3-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenylamino)-4-aminocyclobut-3-ene-1,2-dione

ID: ALA232441

Chembl Id: CHEMBL232441

PubChem CID: 17753030

Max Phase: Preclinical

Molecular Formula: C24H24ClFN4O4

Molecular Weight: 486.93

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O

Standard InChI:  InChI=1S/C24H24ClFN4O4/c1-14-11-29(12-15-2-5-17(26)6-3-15)8-9-30(14)20(31)13-34-19-7-4-16(25)10-18(19)28-22-21(27)23(32)24(22)33/h2-7,10,14,28H,8-9,11-13,27H2,1H3/t14-/m1/s1

Standard InChI Key:  SVZACGGDLRYGPX-CQSZACIVSA-N

Associated Targets(Human)

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ccr1 C-C chemokine receptor type 1 (74 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ccr1 C-C chemokine receptor type 1 (38 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: 486.93Molecular Weight (Monoisotopic): 486.1470AlogP: 2.51#Rotatable Bonds: 7
Polar Surface Area: 104.97Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.34CX Basic pKa: 6.46CX LogP: 2.26CX LogD: 2.21
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.49Np Likeness Score: -1.64

References

1. Xie YF, Lake K, Ligsay K, Komandla M, Sircar I, Nagarajan G, Li J, Xu K, Parise J, Schneider L, Huang D, Liu J, Dines K, Sakurai N, Barbosa M, Jack R..  (2007)  Structure-activity relationships of novel, highly potent, selective, and orally active CCR1 antagonists.,  17  (12): [PMID:17446072] [10.1016/j.bmcl.2007.03.104]

Source