ID: ALA544329

Max Phase: Preclinical

Molecular Formula: C16H18BrN3

Molecular Weight: 251.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.N=C1N(c2ccccc2)CCCN1c1ccccc1

Standard InChI:  InChI=1S/C16H17N3.BrH/c17-16-18(14-8-3-1-4-9-14)12-7-13-19(16)15-10-5-2-6-11-15;/h1-6,8-11,17H,7,12-13H2;1H

Standard InChI Key:  PFUNYBLOYGHNCJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 251.33

Molecular Weight (Monoisotopic): 251.1422

AlogP: 3.34

#Rotatable Bonds: 2

Polar Surface Area: 30.33

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 3.36

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.62

References

1. Maillard MC, Perlman ME, Amitay O, Baxter D, Berlove D, Connaughton S, Fischer JB, Guo JQ, Hu LY, McBurney RN, Nagy PI, Subbarao K, Yost EA, Zhang L, Durant GJ..  (1998)  Design, synthesis, and pharmacological evaluation of conformationally constrained analogues of N,N'-diaryl- and N-aryl-N-aralkylguanidines as potent inhibitors of neuronal Na+ channels.,  41  (16): [PMID:9685245] [10.1021/jm980124a]

Source

Source(1):

• Scientific Literature