SID24409389

ID: ALA1604937

PubChem CID: 16030627

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O2

Molecular Weight: 340.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)c2ccccc12

Standard InChI:  InChI=1S/C19H17ClN2O2/c1-2-24-19(23)17-12-22-18(16-6-4-3-5-15(16)17)21-11-13-7-9-14(20)10-8-13/h3-10,12H,2,11H2,1H3,(H,21,22)

Standard InChI Key:  VYOATZXGKRPPLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.7946    4.8548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    1.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 11  1  0
  2 21  1  0
  3 11  2  0
  4  9  2  0
  4 10  1  0
  5  9  1  0
  5 16  1  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  7  9  1  0
  7 13  2  0
  8 10  2  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 22  1  0
 19 23  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604937

   Ethyl 1-[(4-chlorophenyl)methylamino]isoquinoline-4-carboxylate

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: 340.81

Molecular Weight (Monoisotopic): 340.0979

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.20

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays