1-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4557960

PubChem CID: 46382356

Max Phase: Preclinical

Molecular Formula: C24H21F3N4O

Molecular Weight: 438.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(CCc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C24H21F3N4O/c1-31-21-8-3-2-7-20(21)30-22(31)14-11-16-9-12-18(13-10-16)28-23(32)29-19-6-4-5-17(15-19)24(25,26)27/h2-10,12-13,15H,11,14H2,1H3,(H2,28,29,32)

Standard InChI Key:  CDVKXZZMXRYSNX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.9329  -14.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6410  -15.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1326  -15.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6100  -14.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1249  -13.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3897  -15.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0983  -13.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5120  -14.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3292  -14.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1085  -15.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7429  -15.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3383  -15.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7513  -16.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5694  -16.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9726  -15.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5573  -15.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7898  -15.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2060  -16.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.1908  -15.0044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6032  -15.7165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557960

   1-{4-[2-(1-Methyl-1H-1,3-benzodiazol-2-YL)ethyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea

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: 438.45

Molecular Weight (Monoisotopic): 438.1667

AlogP: 6.02

#Rotatable Bonds: 5

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.51

CX Basic pKa: 5.82

CX LogP: 5.91

CX LogD: 5.90

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.71

References

1. Subramanian G, Zhu Y, Bowen SJ, Roush N, White JA, Huczek D, Zachary T, Javens C, Williams T, Janssen A, Gonzales A..  (2019)  Lead identification and characterization of hTrkA type 2 inhibitors.,  29  (22): [PMID:31610943] [10.1016/j.bmcl.2019.126680]

Source

Source(1):

• Scientific Literature