N-((1-(2-methylbenzyl)-1H-imidazol-2-yl)methyl)propan-2-amine

ID: ALA3588911

PubChem CID: 42669828

Max Phase: Preclinical

Molecular Formula: C15H21N3

Molecular Weight: 243.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Cn1ccnc1CNC(C)C

Standard InChI:  InChI=1S/C15H21N3/c1-12(2)17-10-15-16-8-9-18(15)11-14-7-5-4-6-13(14)3/h4-9,12,17H,10-11H2,1-3H3

Standard InChI Key:  IHXSUUAPXBDLCV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.8372   -5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -4.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740   -3.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680   -4.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3588911

   N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]propan-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 243.35

Molecular Weight (Monoisotopic): 243.1735

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.11

CX LogP: 2.72

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.65

References

1. Szőllősi E, Bobok A, Kiss L, Vass M, Kurkó D, Kolok S, Visegrády A, Keserű GM..  (2015)  Cell-based and virtual fragment screening for adrenergic α2C receptor agonists.,  23  (14): [PMID:25648685] [10.1016/j.bmc.2015.01.013]

Source

Source(1):

• Scientific Literature