1-(6-chloro-4-methylquinolin-2-yl)guanidine

ID: ALA4799458

PubChem CID: 9942758

Max Phase: Preclinical

Molecular Formula: C11H11ClN4

Molecular Weight: 234.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=N)N)nc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C11H11ClN4/c1-6-4-10(16-11(13)14)15-9-3-2-7(12)5-8(6)9/h2-5H,1H3,(H4,13,14,15,16)

Standard InChI Key:  ZSNUZKGXUCSGJW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.6679    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.0635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1  6  2  0
  1 10  1  0
  6  7  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4799458

   2-(6-Chloro-4-methylquinolin-2-yl)guanidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.69

Molecular Weight (Monoisotopic): 234.0672

AlogP: 2.50

#Rotatable Bonds: 1

Polar Surface Area: 74.79

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 2.82

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.52

Np Likeness Score: -1.24

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature