1-(4-Nitro-benzenesulfonyl)-2-(2-pyridin-2-yl-ethyl)-1H-benzoimidazole

ID: ALA84236

Chembl Id: CHEMBL84236

PubChem CID: 496999

Max Phase: Preclinical

Molecular Formula: C20H16N4O4S

Molecular Weight: 408.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)n2c(CCc3ccccn3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C20H16N4O4S/c25-24(26)16-9-11-17(12-10-16)29(27,28)23-19-7-2-1-6-18(19)22-20(23)13-8-15-5-3-4-14-21-15/h1-7,9-12,14H,8,13H2

Standard InChI Key:  BAZFHTFKXGGOEW-UHFFFAOYSA-N

Associated Targets(Human)

HEL (6614 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Coxsackievirus B5 (476 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mumps virus (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vaccinia virus (4609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human betaherpesvirus 5 (5122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 3 (4092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L1210 (27553 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: 408.44Molecular Weight (Monoisotopic): 408.0892AlogP: 3.36#Rotatable Bonds: 6
Polar Surface Area: 107.99Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.47CX LogP: 3.19CX LogD: 3.18
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.36Np Likeness Score: -1.84

References

1. Garuti L, Roberti M, Cermelli C..  (1999)  Synthesis and antiviral activity of some N-benzenesulphonylbenzimidazoles.,  (17): [PMID:10498201] [10.1016/s0960-894x(99)00429-1]
2. Garuti L, Roberti M, De Clercq E..  (2002)  Synthesis and antiviral/antiproliferative activity of some N-sulphonylbenzimidazoles.,  12  (19): [PMID:12217359] [10.1016/s0960-894x(02)00535-8]

Source