ID: ALA4850882

Max Phase: Preclinical

Molecular Formula: C26H26F3N7

Molecular Weight: 493.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CC#Cc2n[nH]c3ccc4nc(-c5c[nH]nc5C(F)(F)F)c5c(c4c23)CCCC5)CC1

Standard InChI:  InChI=1S/C26H26F3N7/c1-35-11-13-36(14-12-35)10-4-7-20-23-21(33-32-20)9-8-19-22(23)16-5-2-3-6-17(16)24(31-19)18-15-30-34-25(18)26(27,28)29/h8-9,15H,2-3,5-6,10-14H2,1H3,(H,30,34)(H,32,33)

Standard InChI Key:  UMAQLJIXCUTUBC-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: 493.54

Molecular Weight (Monoisotopic): 493.2202

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 76.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.50

CX Basic pKa: 7.65

CX LogP: 5.16

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.13

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