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N-(2-(3-(7-methyl-6-phenyl-1H-benzo[d]imidazol-2-yl)benzylamino)ethyl)acetamide

ID: ALA5176642

PubChem CID: 168275817

Max Phase: Preclinical

Molecular Formula: C25H26N4O

Molecular Weight: 398.51

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)c1

Standard InChI:  InChI=1S/C25H26N4O/c1-17-22(20-8-4-3-5-9-20)11-12-23-24(17)29-25(28-23)21-10-6-7-19(15-21)16-26-13-14-27-18(2)30/h3-12,15,26H,13-14,16H2,1-2H3,(H,27,30)(H,28,29)

Standard InChI Key:  IFFRTGIUJUFLGJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.6560   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5635   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
 10  8  2  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 17  1  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 17 22  1  0
 22 21  2  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END

Alternative Forms

  1. Parent:

    ALA5176642

    ---

Associated Targets(Human)

VSIR Tbio V-type immunoglobulin domain-containing suppressor of T-cell activation (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 398.51Molecular Weight (Monoisotopic): 398.2107AlogP: 4.43#Rotatable Bonds: 7
Polar Surface Area: 69.81Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.73CX Basic pKa: 8.68CX LogP: 4.03CX LogD: 2.72
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.40Np Likeness Score: -0.75

References

1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S..  (2022)  Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway.,  65  (18.0): [PMID:36083840] [10.1021/acs.jmedchem.2c00803]

Source