(E)-2-(4-(3-(4-fluorophenyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)benzylidene)hydrazine-1-carboximidamide Trifluoroacetic acid

ID: ALA5291421

Chembl Id: CHEMBL5291421

Max Phase: Preclinical

Molecular Formula: C27H24F4N6O3

Molecular Weight: 442.50

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(/C=N/NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H23FN6O.C2HF3O2/c1-33-22-12-4-18(5-13-22)16-32-24(14-23(31-32)19-8-10-21(26)11-9-19)20-6-2-17(3-7-20)15-29-30-25(27)28;3-2(4,5)1(6)7/h2-15H,16H2,1H3,(H4,27,28,30);(H,6,7)/b29-15+;

Standard InChI Key:  NUFKHMMXYQCPTG-GZPZNDDGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.50

Molecular Weight (Monoisotopic): 442.1917

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 101.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 4.70

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.58

References

1. Gornati D, Ciccone R, Vinciguerra A, Ippati S, Pannaccione A, Petrozziello T, Pizzi E, Hassan A, Colombo E, Barbini S, Milani M, Caccavone C, Randazzo P, Muzio L, Annunziato L, Menegon A, Secondo A, Mastrangelo E, Pignataro G, Seneci P..  (2021)  Synthesis and Characterization of Novel Mono- and Bis-Guanyl Hydrazones as Potent and Selective ASIC1 Inhibitors Able to Reduce Brain Ischemic Insult.,  64  (12.0): [PMID:34097384] [10.1021/acs.jmedchem.1c00305]

Source

Source(1):

• Scientific Literature