ID: ALA4875533

Max Phase: Preclinical

Molecular Formula: C19H17FN6

Molecular Weight: 348.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1cccc2nc(NCCc3ccccc3)nc(Nc3cc[nH]n3)c12

Standard InChI:  InChI=1S/C19H17FN6/c20-14-7-4-8-15-17(14)18(24-16-10-12-22-26-16)25-19(23-15)21-11-9-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H3,21,22,23,24,25,26)

Standard InChI Key:  NTVUTMTUCDCUQL-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: 348.39

Molecular Weight (Monoisotopic): 348.1499

AlogP: 3.89

#Rotatable Bonds: 6

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: 11.83

CX Basic pKa: 5.24

CX LogP: 4.67

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.64

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