N-(2-methoxybenzyl)-1-(4-methyl-3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA1080519

PubChem CID: 46880201

Max Phase: Preclinical

Molecular Formula: C24H28F3N5O2

Molecular Weight: 475.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1C

Standard InChI:  InChI=1S/C24H28F3N5O2/c1-16-8-9-19(12-18(16)14-29-11-10-28-2)32-20(13-22(31-32)24(25,26)27)23(33)30-15-17-6-4-5-7-21(17)34-3/h4-9,12-13,28-29H,10-11,14-15H2,1-3H3,(H,30,33)

Standard InChI Key:  WTCATQDTNBNAPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.6471  -15.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616  -15.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806  -15.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806  -14.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9410  -11.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873  -12.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4505  -12.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8278  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1312  -13.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5906  -13.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900  -14.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165  -15.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2157  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605  -16.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325  -15.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181  -15.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037  -15.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892  -15.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748  -15.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603  -15.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
 16 17  1  0
  2  3  2  0
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  8  9  2  0
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  5  6  1  0
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  3 28  1  0
  7  8  1  0
  2 29  1  0
 12 14  1  0
 29 30  1  0
 30 31  1  0
 12 15  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  8 16  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1080519

   N-(2-methoxybenzyl)-1-(4-methyl-3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

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: 475.52

Molecular Weight (Monoisotopic): 475.2195

AlogP: 3.45

#Rotatable Bonds: 10

Polar Surface Area: 80.21

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 9.62

CX LogP: 3.59

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.32

References

1. Therrien E, Larouche G, Manku S, Allan M, Nguyen N, Styhler S, Robert MF, Goulet AC, Besterman JM, Nguyen H, Wahhab A..  (2009)  1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1).,  19  (23): [PMID:19836951] [10.1016/j.bmcl.2009.09.110]

Source

Source(1):

• Scientific Literature