ID: ALA4874990

Max Phase: Preclinical

Molecular Formula: C18H13F3N4S

Molecular Weight: 374.39

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1n[nH]cc1-c1nc2ccc3sncc3c2c2c1CCCC2

Standard InChI:  InChI=1S/C18H13F3N4S/c19-18(20,21)17-12(7-22-25-17)16-10-4-2-1-3-9(10)15-11-8-23-26-14(11)6-5-13(15)24-16/h5-8H,1-4H2,(H,22,25)

Standard InChI Key:  NDMBYYBIFXELDS-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: 374.39

Molecular Weight (Monoisotopic): 374.0813

AlogP: 5.13

#Rotatable Bonds: 1

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.50

CX Basic pKa: 2.06

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.21

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