ID: ALA4853855

Max Phase: Preclinical

Molecular Formula: C18H13BrF3N5

Molecular Weight: 436.24

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Br)c3c2c2c1CCCC2

Standard InChI:  InChI=1S/C18H13BrF3N5/c19-17-14-12(25-27-17)6-5-11-13(14)8-3-1-2-4-9(8)15(24-11)10-7-23-26-16(10)18(20,21)22/h5-7H,1-4H2,(H,23,26)(H,25,27)

Standard InChI Key:  SBYAVEOYFSHPBT-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: 436.24

Molecular Weight (Monoisotopic): 435.0306

AlogP: 5.16

#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: 10.39

CX Basic pKa: 1.23

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.10

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