ID: ALA4876072

Max Phase: Preclinical

Molecular Formula: C21H21FN6

Molecular Weight: 376.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(F)c23)n[nH]1

Standard InChI:  InChI=1S/C21H21FN6/c1-2-15-13-18(28-27-15)25-20-19-16(22)9-6-10-17(19)24-21(26-20)23-12-11-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3,(H3,23,24,25,26,27,28)

Standard InChI Key:  SKFBRLBWFBITTM-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: 376.44

Molecular Weight (Monoisotopic): 376.1812

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 5.24

CX LogP: 5.39

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.36

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