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

ID: ALA1202275

PubChem CID: 24854807

Max Phase: Preclinical

Molecular Formula: C10H10BrClN4S

Molecular Weight: 252.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.N=C(N)Nc1nc(-c2ccccc2Cl)cs1

Standard InChI:  InChI=1S/C10H9ClN4S.BrH/c11-7-4-2-1-3-6(7)8-5-16-10(14-8)15-9(12)13;/h1-5H,(H4,12,13,14,15);1H

Standard InChI Key:  DNCSLHRQUZALMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   11.3153   -1.4662    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -4.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -2.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   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
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 S   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
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  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: 252.73

Molecular Weight (Monoisotopic): 252.0236

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 74.79

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.19

CX LogP: 2.93

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: -1.96

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