4'-((4-Amino-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

ID: ALA4874383

PubChem CID: 164626762

Max Phase: Preclinical

Molecular Formula: C24H22N4

Molecular Weight: 366.47

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C#N)cc1

Standard InChI:  InChI=1S/C24H22N4/c1-2-6-23-27-24-21(26)9-5-10-22(24)28(23)16-17-11-13-18(14-12-17)20-8-4-3-7-19(20)15-25/h3-5,7-14H,2,6,16,26H2,1H3

Standard InChI Key:  NZFOWICHXMGBDI-UHFFFAOYSA-N

Molfile:  

 
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   43.0854  -17.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4874383

    ---

Associated Targets(Human)

K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

COS-7 (515 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 366.47Molecular Weight (Monoisotopic): 366.1844AlogP: 5.16#Rotatable Bonds: 5
Polar Surface Area: 67.63Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.31CX LogP: 5.15CX LogD: 5.12
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: -1.26

References

1. Schoepf AM, Salcher S, Obexer P, Gust R..  (2021)  Tackling resistance in chronic myeloid leukemia: Novel cell death modulators with improved efficacy.,  216  [PMID:33662676] [10.1016/j.ejmech.2021.113285]

Source