SID103904928

ID: ALA3145247

PubChem CID: 7342600

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(Cc2nc3ccccc3[nH]2)[nH]n1-c1ccccc1

Standard InChI:  InChI=1S/C17H14N4O/c22-17-11-12(20-21(17)13-6-2-1-3-7-13)10-16-18-14-8-4-5-9-15(14)19-16/h1-9,11,20H,10H2,(H,18,19)

Standard InChI Key:  VKUQCCDWJVHHOI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.0572   -3.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2  3  1  0
  2  7  1  0
  2 11  1  0
  3  6  1  0
  4  8  2  0
  4  9  1  0
  5  8  1  0
  5 10  1  0
  6 12  2  0
  6 13  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
  9 14  2  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 19  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3145247

   3-(1H-1,3-Benzimidazol-2-ylmethyl)-1-phenyl-1H-pyrazol-5-OL

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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 66.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.28

CX Basic pKa: 5.26

CX LogP: 2.24

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays