(E)-(6-(2-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

ID: ALA104069

PubChem CID: 9947634

Max Phase: Preclinical

Molecular Formula: C19H22ClN5O

Molecular Weight: 371.87

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#CN/C(=N\CCCCCCOc1ccccc1Cl)Nc1ccncc1

Standard InChI:  InChI=1S/C19H22ClN5O/c20-17-7-3-4-8-18(17)26-14-6-2-1-5-11-23-19(24-15-21)25-16-9-12-22-13-10-16/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,22,23,24,25)

Standard InChI Key:  BOHZGHNXINCIBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.1208   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -2.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -2.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.1542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  3  0
  5  3  1  0
  6 15  2  0
  7  8  1  0
  8 14  1  0
  9  3  2  0
 10  5  1  0
 11  7  1  0
 12 10  1  0
 13 10  2  0
 14 20  1  0
 15 13  1  0
 16 12  2  0
 17  7  2  0
 18  9  1  0
 19  8  2  0
 20 22  1  0
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 22 24  1  0
 23 21  1  0
 24 23  1  0
 25 26  2  0
 26 19  1  0
 16  6  1  0
 17 25  1  0
M  END

Associated Targets(Human)

NSCLC (640 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 371.87Molecular Weight (Monoisotopic): 371.1513AlogP: 4.21#Rotatable Bonds: 9
Polar Surface Area: 82.33Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.62CX LogP: 3.93CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.23Np Likeness Score: -1.14

References

1. Schou C, Ottosen ER, Petersen HJ, Bjorkling F, Latini S, Hjarnaa PV, Bramm E, Binderup L.  (1997)  Novel cyanoguanidines with potent oral antitumour activity,  (24): [10.1016/S0960-894X(97)10152-4]

Source