ID: ALA4868574

Max Phase: Preclinical

Molecular Formula: C19H24FN7O

Molecular Weight: 385.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(Nc2nc(NCCN3CCOCC3)nc3cccc(F)c23)n[nH]1

Standard InChI:  InChI=1S/C19H24FN7O/c1-2-13-12-16(26-25-13)23-18-17-14(20)4-3-5-15(17)22-19(24-18)21-6-7-27-8-10-28-11-9-27/h3-5,12H,2,6-11H2,1H3,(H3,21,22,23,24,25,26)

Standard InChI Key:  GJTSSIBHWSHNDQ-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: 385.45

Molecular Weight (Monoisotopic): 385.2026

AlogP: 2.54

#Rotatable Bonds: 7

Polar Surface Area: 90.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 6.35

CX LogP: 3.17

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.92

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