SID103904687

ID: ALA2006237

PubChem CID: 23433004

Max Phase: Preclinical

Molecular Formula: C21H27N7O

Molecular Weight: 393.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)n2)CC1

Standard InChI:  InChI=1S/C21H27N7O/c1-27-11-13-28(14-12-27)10-4-9-23-18-8-3-7-17(24-18)21-25-16-6-2-5-15(20(22)29)19(16)26-21/h2-3,5-8H,4,9-14H2,1H3,(H2,22,29)(H,23,24)(H,25,26)

Standard InChI Key:  HKRUFMXPSVYVMY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.0701   -2.7604    0.0000 O   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
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    3.5889    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
   -1.4534   -0.6979    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
    2.0701   -1.1104    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
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2  9  1  0
  2 11  2  0
  3 10  1  0
  3 11  1  0
  4 13  2  0
  4 19  1  0
  5 19  1  0
  5 22  1  0
  6 16  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 10  1  0
  9 12  2  0
 10 14  2  0
 11 13  1  0
 12 15  1  0
 12 16  1  0
 13 18  1  0
 14 17  1  0
 15 17  2  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 25 27  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2006237

   2-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyridin-2-yl]-1H-benzimidazole-4-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: 393.50

Molecular Weight (Monoisotopic): 393.2277

AlogP: 1.77

#Rotatable Bonds: 7

Polar Surface Area: 103.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: 8.10

CX LogP: 1.11

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays