2-(1H-indazol-3-yl)-1H-benzo[d]imidazole

ID: ALA383990

PubChem CID: 135464491

Max Phase: Preclinical

Molecular Formula: C14H10N4

Molecular Weight: 234.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1

Standard InChI:  InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)

Standard InChI Key:  JTKFRFMSUBOCIQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    1.3801    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1 16  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
 16  5  2  0
  6  7  1  0
  6 18  2  0
  7  8  1  0
  7 17  2  0
  9  8  1  0
 10  9  2  0
 14  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 16 15  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA383990

   ---

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: 234.26

Molecular Weight (Monoisotopic): 234.0905

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 57.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: 3.94

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -1.18

References

1. McBride CM, Renhowe PA, Heise C, Jansen JM, Lapointe G, Ma S, Piñeda R, Vora J, Wiesmann M, Shafer CM..  (2006)  Design and structure-activity relationship of 3-benzimidazol-2-yl-1H-indazoles as inhibitors of receptor tyrosine kinases.,  16  (13): [PMID:16603352] [10.1016/j.bmcl.2006.03.069]

Source

Source(1):

• Scientific Literature