N,N-diethyl-2-(2-phenyl-9H-benzo[d]imidazo[1,2-a]imidazole-9-yl)ethan-1-amine

ID: ALA4860624

PubChem CID: 914517

Max Phase: Preclinical

Molecular Formula: C21H24N4

Molecular Weight: 332.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCn1c2ccccc2n2cc(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C21H24N4/c1-3-23(4-2)14-15-24-19-12-8-9-13-20(19)25-16-18(22-21(24)25)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3

Standard InChI Key:  HMPKOXQVGWHRCO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.6142  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153   -9.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508  -10.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4558   -8.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6745   -9.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011   -8.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610   -8.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288   -9.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7156   -8.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3659   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529   -6.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0660   -7.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3881   -8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5328   -8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9489   -7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -7.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1670   -8.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7509   -9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9338   -9.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595  -11.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676  -11.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497  -10.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2864  -11.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  9 10  1  0
 10 11  2  0
  8 11  1  0
  4  9  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  7 12  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 10 16  1  0
  2  5  1  0
 22 23  1  0
  3 22  1  0
 24 25  1  0
  3 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860624

   9-Diethylaminoethyl-2-phenylimidazo [1,2-a]benzimidazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.45

Molecular Weight (Monoisotopic): 332.2001

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 25.47

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.91

CX LogP: 4.05

CX LogD: 1.58

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.62

References

1. Zhao S, Zhang H, Jin H, Cai X, Zhang R, Jin Z, Yang W, Yu P, Zhang L, Liu Z..  (2021)  Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors.,  225  [PMID:34416664] [10.1016/j.ejmech.2021.113750]

Source

Source(1):

• Scientific Literature