7-(3-(trifluoromethyl)-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

ID: ALA4593398

Chembl Id: CHEMBL4593398

PubChem CID: 142445421

Max Phase: Preclinical

Molecular Formula: C18H14F3N5

Molecular Weight: 357.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2

Standard InChI:  InChI=1S/C18H14F3N5/c19-18(20,21)17-12(8-23-26-17)16-10-4-2-1-3-9(10)15-11-7-22-25-13(11)5-6-14(15)24-16/h5-8H,1-4H2,(H,22,25)(H,23,26)

Standard InChI Key:  VWBUFGGJMMUSBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4593398

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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

Calculated Properties

Molecular Weight: 357.34

Molecular Weight (Monoisotopic): 357.1201

AlogP: 4.40

#Rotatable Bonds: 1

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: 2.12

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.43

References

1. Yuan T, Qi B, Jiang Z, Dong W, Zhong L, Bai L, Tong R, Yu J, Shi J..  (2019)  Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade.,  178  [PMID:31207462] [10.1016/j.ejmech.2019.06.002]

2. 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]

3. Dokla EME, Abdel-Aziz AK, Milik SN, McPhillie MJ, Minucci S, Abouzid KAM..  (2022)  Discovery of a benzimidazole-based dual FLT3/TrKA inhibitor targeting acute myeloid leukemia.,  56  [PMID:35033885] [10.1016/j.bmc.2021.116596]

Source

Source(1):

• Scientific Literature