(S)-2-(methoxy(p-tolyl)methyl)-1H-benzo[d]imidazole

ID: ALA5072338

PubChem CID: 166630673

Max Phase: Preclinical

Molecular Formula: C16H16N2O

Molecular Weight: 252.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H](c1ccc(C)cc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H16N2O/c1-11-7-9-12(10-8-11)15(19-2)16-17-13-5-3-4-6-14(13)18-16/h3-10,15H,1-2H3,(H,17,18)/t15-/m0/s1

Standard InChI Key:  OCTWLEJGLMBXCM-HNNXBMFYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   25.1128   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1116   -3.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8197   -4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8179   -2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5268   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3054   -4.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7864   -3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3050   -2.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6036   -3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0125   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0120   -2.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6005   -4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0087   -5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8267   -5.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2349   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8244   -4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2365   -6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8292   -2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 12 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5072338

   ---

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: 252.32

Molecular Weight (Monoisotopic): 252.1263

AlogP: 3.61

#Rotatable Bonds: 3

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.00

CX Basic pKa: 4.59

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.95

References

1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M..  (2021)  Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. ,  64  (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686]

Source

Source(1):

• Scientific Literature