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

ID: ALA5267130

Chembl Id: CHEMBL5267130

Max Phase: Preclinical

Molecular Formula: C19H16F4N6O2

Molecular Weight: 322.35

Names and Identifiers

Canonical SMILES:  N=C(N)N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H15FN6.C2HF3O2/c18-14-7-5-13(6-8-14)16-9-15(22-23-16)12-3-1-11(2-4-12)10-21-24-17(19)20;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H4,19,20,24);(H,6,7)/b21-10+;

Standard InChI Key:  QLMMDXYUIFMPSN-FYEZMLSJSA-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: 322.35

Molecular Weight (Monoisotopic): 322.1342

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 102.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 6.96

CX LogP: 3.01

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -1.87

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