ID: ALA4854874

Max Phase: Preclinical

Molecular Formula: C19H17F3N6

Molecular Weight: 386.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCC(N)C4

Standard InChI:  InChI=1S/C19H17F3N6/c1-8-15-14(27-26-8)5-4-13-16(15)10-3-2-9(23)6-11(10)17(25-13)12-7-24-28-18(12)19(20,21)22/h4-5,7,9H,2-3,6,23H2,1H3,(H,24,28)(H,26,27)

Standard InChI Key:  XIMWHRAUOVOHGU-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: 386.38

Molecular Weight (Monoisotopic): 386.1467

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 96.27

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 9.91

CX LogP: 2.98

CX LogD: 0.74

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.88

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