4-(1-(cyclopropylmethyl)-4-p-tolyl-1H-imidazol-5-yl)pyridine

ID: ALA3813936

PubChem CID: 127052711

Max Phase: Preclinical

Molecular Formula: C19H19N3

Molecular Weight: 289.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C19H19N3/c1-14-2-6-16(7-3-14)18-19(17-8-10-20-11-9-17)22(13-21-18)12-15-4-5-15/h2-3,6-11,13,15H,4-5,12H2,1H3

Standard InChI Key:  WHUWKNHDIBNFLZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    3.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    5.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137    2.3816    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  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  3  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
  8 18  1  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 19 21  1  0
 15 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3813936

   ---

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: 289.38

Molecular Weight (Monoisotopic): 289.1579

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.30

CX LogP: 3.76

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.18

References

1. Schneider P, Schneider G..  (2016)  De Novo Design at the Edge of Chaos.,  59  (9): [PMID:26881908] [10.1021/acs.jmedchem.5b01849]

Source

Source(1):

• Scientific Literature