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

ID: ALA4777535

Cas Number: 503831-72-9

PubChem CID: 9920663

Max Phase: Preclinical

Molecular Formula: C11H12N4

Molecular Weight: 200.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=N)N)nc2ccccc12

Standard InChI:  InChI=1S/C11H12N4/c1-7-6-10(15-11(12)13)14-9-5-3-2-4-8(7)9/h2-6H,1H3,(H4,12,13,14,15)

Standard InChI Key:  PBIUQBDINOYEEJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  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
    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
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777535

   2-(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: 200.25

Molecular Weight (Monoisotopic): 200.1062

AlogP: 1.85

#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: 8.96

CX LogP: 2.21

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.49

Np Likeness Score: -0.90

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