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5-chloro-6-(3-chlorophenylamino)-2-(pyridin-4-yl)-1H-benzo[d]imidazole-4,7-dione

ID: ALA515513

PubChem CID: 44588036

Max Phase: Preclinical

Molecular Formula: C18H10Cl2N4O2

Molecular Weight: 385.21

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2[nH]c(-c3ccncc3)nc21

Standard InChI:  InChI=1S/C18H10Cl2N4O2/c19-10-2-1-3-11(8-10)22-13-12(20)16(25)14-15(17(13)26)24-18(23-14)9-4-6-21-7-5-9/h1-8,22H,(H,23,24)

Standard InChI Key:  MWCLNRRRGRPIQH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.3133  -10.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278  -10.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -9.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -8.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133  -11.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989  -10.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -9.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -9.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142  -10.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918  -10.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668  -10.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -9.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -8.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -9.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712   -8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -9.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857  -10.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712  -10.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567  -10.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423  -10.6257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1712  -11.4507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  1  6  2  0
 13 14  1  0
  7  8  2  0
 14 15  2  0
  7  1  1  0
 15 16  1  0
  1  2  1  0
 16 17  2  0
 17 12  1  0
 10 12  1  0
  2  3  2  0
  3 18  1  0
  3  4  1  0
 18 19  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  2  0
  2 25  1  0
  8  4  1  0
 23 26  1  0
M  END

Associated Targets(non-human)

Genome polyprotein (177 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 385.21Molecular Weight (Monoisotopic): 384.0181AlogP: 4.07#Rotatable Bonds: 3
Polar Surface Area: 87.74Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.40CX Basic pKa: 4.13CX LogP: 2.40CX LogD: 1.70
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -1.02

References

1. Ryu CK, Lee Y, Park SG, You HJ, Lee RY, Lee SY, Choi S..  (2008)  3D-QSAR studies of heterocyclic quinones with inhibitory activity on vascular smooth muscle cell proliferation using pharmacophore-based alignment.,  16  (22): [PMID:18930405] [10.1016/j.bmc.2008.09.062]
2. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY..  (2018)  Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro.,  28  (14): [PMID:29866517] [10.1016/j.bmcl.2018.05.046]

Source