N4-(5-ethyl-1H-pyrazol-3-yl)-N2-(4-fluorophenethyl)-6-methoxyquinazoline-2,4-diamine

ID: ALA4875677

Chembl Id: CHEMBL4875677

PubChem CID: 164627666

Max Phase: Preclinical

Molecular Formula: C22H23FN6O

Molecular Weight: 406.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1

Standard InChI:  InChI=1S/C22H23FN6O/c1-3-16-12-20(29-28-16)26-21-18-13-17(30-2)8-9-19(18)25-22(27-21)24-11-10-14-4-6-15(23)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H3,24,25,26,27,28,29)

Standard InChI Key:  RWMMOVBRAQNAFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875677

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.47

Molecular Weight (Monoisotopic): 406.1917

AlogP: 4.46

#Rotatable Bonds: 8

Polar Surface Area: 87.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.20

CX Basic pKa: 5.54

CX LogP: 5.23

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.31

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

Source(1):

• Scientific Literature