4-((4-(7-Methoxyimidazo[1,2-a]pyridin-8-yl)-1,4-diazepan-1-yl)-methyl)-2-phenylthiazole

ID: ALA4105264

Chembl Id: CHEMBL4105264

PubChem CID: 137658328

Max Phase: Preclinical

Molecular Formula: C23H25N5OS

Molecular Weight: 419.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1

Standard InChI:  InChI=1S/C23H25N5OS/c1-29-20-8-12-28-13-9-24-22(28)21(20)27-11-5-10-26(14-15-27)16-19-17-30-23(25-19)18-6-3-2-4-7-18/h2-4,6-9,12-13,17H,5,10-11,14-16H2,1H3

Standard InChI Key:  CNRBXOFDXDTGLD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4105264

    ---

Associated Targets(Human)

ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (3974 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: 419.55Molecular Weight (Monoisotopic): 419.1780AlogP: 4.18#Rotatable Bonds: 5
Polar Surface Area: 45.90Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.05CX LogP: 3.11CX LogD: 2.94
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -1.89

References

1. Menhaji-Klotz E, Hesp KD, Londregan AT, Kalgutkar AS, Piotrowski DW, Boehm M, Song K, Ryder T, Beaumont K, Jones RM, Atkinson K, Brown JA, Litchfield J, Xiao J, Canterbury DP, Burford K, Thuma BA, Limberakis C, Jiao W, Bagley SW, Agarwal S, Crowell D, Pazdziorko S, Ward J, Price DA, Clerin V..  (2018)  Discovery of a Novel Small-Molecule Modulator of C-X-C Chemokine Receptor Type 7 as a Treatment for Cardiac Fibrosis.,  61  (8): [PMID:29627981] [10.1021/acs.jmedchem.8b00190]

Source