7-chloro-N4-(5-ethyl-1H-pyrazol-3-yl)-N2-(4-fluorophenethyl)quinazoline-2,4-diamine

ID: ALA4869307

Chembl Id: CHEMBL4869307

PubChem CID: 164621494

Max Phase: Preclinical

Molecular Formula: C21H20ClFN6

Molecular Weight: 410.88

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cc(Cl)ccc23)n[nH]1

Standard InChI:  InChI=1S/C21H20ClFN6/c1-2-16-12-19(29-28-16)26-20-17-8-5-14(22)11-18(17)25-21(27-20)24-10-9-13-3-6-15(23)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H3,24,25,26,27,28,29)

Standard InChI Key:  GWRGLUVQDAHSBS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4869307

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Associated Targets(Human)

GRK6 Tchem G protein-coupled receptor kinase 6 (1545 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: 410.88Molecular Weight (Monoisotopic): 410.1422AlogP: 5.11#Rotatable Bonds: 7
Polar Surface Area: 78.52Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.91CX Basic pKa: 4.69CX LogP: 5.99CX LogD: 5.99
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.39Np Likeness Score: -1.59

References

1. Uehling DE, Joseph B, Chung KC, Zhang AX, Ler S, Prakesch MA, Poda G, Grouleff J, Aman A, Kiyota T, Leung-Hagesteijn C, Konda JD, Marcellus R, Griffin C, Subramaniam R, Abibi A, Strathdee CA, Isaac MB, Al-Awar R, Tiedemann RE..  (2021)  Design, Synthesis, and Characterization of 4-Aminoquinazolines as Potent Inhibitors of the G Protein-Coupled Receptor Kinase 6 (GRK6) for the Treatment of Multiple Myeloma.,  64  (15.0): [PMID:34291633] [10.1021/acs.jmedchem.1c00506]

Source