1-Imino-[(6-N-isopropylamidino)benzimidazol-2-yl]-2-[(6-Nisopropilamidino)benzimidazol-2-yl]isoindoline dihydrochloride

ID: ALA4225631

Chembl Id: CHEMBL4225631

PubChem CID: 145969222

Max Phase: Preclinical

Molecular Formula: C30H34Cl2N10

Molecular Weight: 532.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)NC(=N)c1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C(=N)NC(C)C)cc4[nH]3)[nH]c2c1.Cl.Cl

Standard InChI:  InChI=1S/C30H32N10.2ClH/c1-16(2)33-26(31)18-9-11-22-24(13-18)36-29(35-22)39-28-21-8-6-5-7-20(21)15-40(28)30-37-23-12-10-19(14-25(23)38-30)27(32)34-17(3)4;;/h5-14,16-17H,15H2,1-4H3,(H2,31,33)(H2,32,34)(H,35,36)(H,37,38);2*1H/b39-28+;;

Standard InChI Key:  AFSYYCBWJVJJGS-UMDCIIBGSA-N

Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW-620 (52400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CAKI-2 (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Calf thymus DNA (4845 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: 532.66Molecular Weight (Monoisotopic): 532.2811AlogP: 5.18#Rotatable Bonds: 6
Polar Surface Area: 144.72Molecular Species: BASEHBA: 5HBD: 6
#RO5 Violations: 3HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.78CX Basic pKa: 11.30CX LogP: 3.23CX LogD: 0.07
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.13Np Likeness Score: -0.55

References

1. Sović I, Jambon S, Kraljević Pavelić S, Markova-Car E, Ilić N, Depauw S, David-Cordonnier MH, Karminski-Zamola G..  (2018)  Synthesis, antitumor activity and DNA binding features of benzothiazolyl and benzimidazolyl substituted isoindolines.,  26  (8): [PMID:29519603] [10.1016/j.bmc.2018.02.045]

Source