SID24414951

ID: ALA1595869

PubChem CID: 3647101

Max Phase: Preclinical

Molecular Formula: C24H27N3O

Molecular Weight: 373.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)c(C)c1

Standard InChI:  InChI=1S/C24H27N3O/c1-17-8-10-22(18(2)14-17)27-16-26-21-15-20(9-11-23(21)27)24(28)25-13-12-19-6-4-3-5-7-19/h6,8-11,14-16H,3-5,7,12-13H2,1-2H3,(H,25,28)

Standard InChI Key:  RGCXRMPNEVQEII-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3706   -3.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -2.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -5.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -7.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -6.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2  5  1  0
  2  7  1  0
  2  8  1  0
  3  6  1  0
  3  8  2  0
  4 15  1  0
  4 21  1  0
  5  6  1  0
  5 11  2  0
  6  9  2  0
  7 12  2  0
  7 14  1  0
  9 10  1  0
 10 13  2  0
 10 15  1  0
 11 13  1  0
 12 16  1  0
 12 19  1  0
 14 18  2  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1595869

   N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide

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: 373.50

Molecular Weight (Monoisotopic): 373.2154

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays