SID103905165

ID: ALA2004601

PubChem CID: 49830846

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O

Molecular Weight: 341.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc2c1n(CC)c(=N)n2CC(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H20ClN3O/c1-3-13-6-5-7-16-18(13)22(4-2)19(21)23(16)12-17(24)14-8-10-15(20)11-9-14/h5-11,21H,3-4,12H2,1-2H3

Standard InChI Key:  XRHFREMWIGNGGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.2252    4.0641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 14  2  0
  3  7  1  0
  3  8  1  0
  3 10  1  0
  4  6  1  0
  4  8  1  0
  4 12  1  0
  5  8  2  0
  6  7  1  0
  6  9  2  0
  7 11  2  0
  9 13  1  0
  9 16  1  0
 10 14  1  0
 11 15  1  0
 12 20  1  0
 13 15  2  0
 14 17  1  0
 16 24  1  0
 17 18  2  0
 17 19  1  0
 18 22  1  0
 19 23  2  0
 21 22  2  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004601

   1-(4-Chlorophenyl)-2-(3,4-diethyl-2-iminobenzimidazol-1-yl)ethanone

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: 341.84

Molecular Weight (Monoisotopic): 341.1295

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 50.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 4.35

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays