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

ID: ALA1087114

PubChem CID: 46880096

Max Phase: Preclinical

Molecular Formula: C23H25F4N5O2

Molecular Weight: 479.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1

Standard InChI:  InChI=1S/C23H25F4N5O2/c1-28-8-9-29-13-15-4-3-5-18(10-15)32-19(12-21(31-32)23(25,26)27)22(33)30-14-16-11-17(24)6-7-20(16)34-2/h3-7,10-12,28-29H,8-9,13-14H2,1-2H3,(H,30,33)

Standard InChI Key:  BWVNEUKPDZHUIO-UHFFFAOYSA-N

Molfile:  

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   11.6508  -14.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652  -14.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2218  -14.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5073  -14.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928  -14.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784  -14.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8754  -14.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8713  -10.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
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  1  2  1  0
 32 33  1  0
  8 16  1  0
 24 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1087114

   N-(5-fluoro-2-methoxybenzyl)-1-(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: 479.48

Molecular Weight (Monoisotopic): 479.1944

AlogP: 3.28

#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: 13.60

CX Basic pKa: 9.61

CX LogP: 3.22

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.49

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