ID: ALA4873580

Max Phase: Preclinical

Molecular Formula: C19H18N4O

Molecular Weight: 318.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1noc(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2

Standard InChI:  InChI=1S/C19H18N4O/c1-10-17(11(2)24-23-10)19-13-6-4-3-5-12(13)18-14-9-20-22-15(14)7-8-16(18)21-19/h7-9H,3-6H2,1-2H3,(H,20,22)

Standard InChI Key:  ZWAGHNBOTRCFAN-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: 318.38

Molecular Weight (Monoisotopic): 318.1481

AlogP: 4.26

#Rotatable Bonds: 1

Polar Surface Area: 67.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 2.03

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.30

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