ID: ALA4875929

Max Phase: Preclinical

Molecular Formula: C21H22FN7

Molecular Weight: 391.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(C)c23)n[nH]1

Standard InChI:  InChI=1S/C21H22FN7/c1-4-15-10-18(29-28-15)26-20-19-12(2)6-5-7-17(19)25-21(27-20)24-13(3)16-9-8-14(22)11-23-16/h5-11,13H,4H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1

Standard InChI Key:  AZCHQQLGTDJHFL-ZDUSSCGKSA-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: 391.45

Molecular Weight (Monoisotopic): 391.1921

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa: 5.91

CX LogP: 5.04

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 29

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