ID: ALA4870099

Max Phase: Preclinical

Molecular Formula: C19H13F6N5

Molecular Weight: 425.34

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(C(F)(F)F)CC2

Standard InChI:  InChI=1S/C19H13F6N5/c20-18(21,22)8-1-2-9-10(5-8)16(12-7-27-30-17(12)19(23,24)25)28-14-4-3-13-11(15(9)14)6-26-29-13/h3-4,6-8H,1-2,5H2,(H,26,29)(H,27,30)

Standard InChI Key:  RBXFOVQKVXUOEG-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: 425.34

Molecular Weight (Monoisotopic): 425.1075

AlogP: 5.19

#Rotatable Bonds: 1

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 2.10

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.24

References

1. Dayal N, Řezníčková E, Hernandez DE, Peřina M, Torregrosa-Allen S, Elzey BD, Škerlová J, Ajani H, Djukic S, Vojáčková V, Lepšík M, Řezáčová P, Kryštof V, Jorda R, Sintim HO..  (2021)  3H-Pyrazolo[4,3-f]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo.,  64  (15.0): [PMID:34288692] [10.1021/acs.jmedchem.1c00330]

Source

Source(1):

• Scientific Literature