ID: ALA5278611

Max Phase: Preclinical

Molecular Formula: C23H26Br2N10

Molecular Weight: 440.52

Representations

Canonical SMILES:  Br.Br.C(=N\NC1=NCCN1)\c1ccc(-c2cc(-c3ccc(/C=N/NC4=NCCN4)cc3)[nH]n2)cc1

Standard InChI:  InChI=1S/C23H24N10.2BrH/c1-5-18(6-2-16(1)14-28-32-22-24-9-10-25-22)20-13-21(31-30-20)19-7-3-17(4-8-19)15-29-33-23-26-11-12-27-23;;/h1-8,13-15H,9-12H2,(H,30,31)(H2,24,25,32)(H2,26,27,33);2*1H/b28-14-,29-15+;;

Standard InChI Key:  SMPVWRQSCGXQRV-AIAMJZJGSA-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

Properties

Molecular Weight: 440.52

Molecular Weight (Monoisotopic): 440.2185

AlogP: 1.51

#Rotatable Bonds: 6

Polar Surface Area: 126.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa: 6.39

CX LogP: 2.53

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.00

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