N-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-guanidine: (Hydrobromide)

ID: ALA1202283

Cas Number: 96996-05-3

PubChem CID: 13392895

Max Phase: Preclinical

Molecular Formula: C11H13BrN4OS

Molecular Weight: 248.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.COc1ccc(-c2csc(N=C(N)N)n2)cc1

Standard InChI:  InChI=1S/C11H12N4OS.BrH/c1-16-8-4-2-7(3-5-8)9-6-17-11(14-9)15-10(12)13;/h2-6H,1H3,(H4,12,13,14,15);1H

Standard InChI Key:  JGGSSYXNIPKSJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.0973    0.1433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441    1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433    0.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 13 18  2  0
 18 10  1  0
M  END

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

Calculated Properties

Molecular Weight: 248.31

Molecular Weight (Monoisotopic): 248.0732

AlogP: 1.72

#Rotatable Bonds: 3

Polar Surface Area: 86.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 1.80

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -1.31

References

1. LaMattina JL, McCarthy PA, Reiter LA, Holt WF, Yeh LA..  (1990)  Antiulcer agents. 4-substituted 2-guanidinothiazoles: reversible, competitive, and selective inhibitors of gastric H+,K(+)-ATPase.,  33  (2): [PMID:2153817] [10.1021/jm00164a012]

Source

Source(1):

• Scientific Literature