ID: ALA4869903

Max Phase: Preclinical

Molecular Formula: C17H12F3N5O2S

Molecular Weight: 407.38

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S1(=O)CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1

Standard InChI:  InChI=1S/C17H12F3N5O2S/c18-17(19,20)16-10(6-22-25-16)15-11-7-28(26,27)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)

Standard InChI Key:  CIOXGIGXASEFCC-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: 407.38

Molecular Weight (Monoisotopic): 407.0664

AlogP: 2.99

#Rotatable Bonds: 1

Polar Surface Area: 104.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 1.57

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.69

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