SID17390034

ID: ALA1612246

Cas Number: 2465-27-2

PubChem CID: 17170

Product Number: S31486, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H22ClN3

Molecular Weight: 267.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl

Standard InChI:  InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H

Standard InChI Key:  KSCQDDRPFHTIRL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9538   -2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 17  1  0
  1 18  1  0
  2  8  1  0
  2 19  1  0
  2 20  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  5  9  2  0
  5 11  1  0
  6 10  2  0
  6 12  1  0
  7 13  2  0
  7 15  1  0
  8 14  2  0
  8 16  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  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: 267.38

Molecular Weight (Monoisotopic): 267.1735

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 30.33

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.51

CX LogP: 3.66

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.38

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays