ID: ALA4869307

Max Phase: Preclinical

Molecular Formula: C21H20ClFN6

Molecular Weight: 410.88

Molecule Type: Unknown

Representations

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

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

Properties

Molecular Weight: 410.88

Molecular Weight (Monoisotopic): 410.1422

AlogP: 5.11

#Rotatable Bonds: 7

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: 4.69

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.39

Np 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

Source(1):

• Scientific Literature