2-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-1H-benzimidazole

ID: ALA4765205

PubChem CID: 162661835

Max Phase: Preclinical

Molecular Formula: C18H13F3N4

Molecular Weight: 342.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1

Standard InChI:  InChI=1S/C18H13F3N4/c1-25-10-13(9-22-25)11-2-4-12(5-3-11)17-23-15-7-6-14(18(19,20)21)8-16(15)24-17/h2-10H,1H3,(H,23,24)

Standard InChI Key:  KGJQZBYMVVTBJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.3375  -17.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364  -17.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444  -18.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426  -16.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512  -17.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515  -17.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345  -18.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182  -17.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341  -16.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321  -17.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404  -18.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568  -18.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660  -17.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527  -16.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377  -16.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297  -16.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295  -15.7909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221  -17.0169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192  -16.1994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832  -17.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647  -18.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5415  -17.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401  -17.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625  -16.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2034  -18.3061    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  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  1 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 13 20  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4765205

   ---

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: 342.32

Molecular Weight (Monoisotopic): 342.1092

AlogP: 4.65

#Rotatable Bonds: 2

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: 4.92

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.85

References

1. Moningka R,Romero FA,Hastings NB,Guo Z,Wang M,Di Salvo J,Li Y,Trusca D,Deng Q,Tong V,Terebetski JL,Ball RG,Ujjainwalla F.  (2020)  Fragment-based lead discovery of a novel class of small molecule antagonists of neuropeptide B/W receptor subtype 1 (GPR7).,  30  (23): [PMID:32898693] [10.1016/j.bmcl.2020.127510]

Source

Source(1):

• Scientific Literature