ID: ALA4865412

Max Phase: Preclinical

Molecular Formula: C22H24N6O

Molecular Weight: 388.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1

Standard InChI:  InChI=1S/C22H24N6O/c1-4-16-13-20(28-27-16)25-21-18-7-5-6-8-19(18)24-22(26-21)23-14(2)15-9-11-17(29-3)12-10-15/h5-14H,4H2,1-3H3,(H3,23,24,25,26,27,28)/t14-/m0/s1

Standard InChI Key:  NCKMPKOAKXPZJM-AWEZNQCLSA-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: 388.48

Molecular Weight (Monoisotopic): 388.2012

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 87.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.94

CX Basic pKa: 5.41

CX LogP: 5.22

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.21

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