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

ID: ALA1080335

PubChem CID: 46880199

Max Phase: Preclinical

Molecular Formula: C27H28F3N5O2

Molecular Weight: 511.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2c(OC)ccc3ccccc23)c1

Standard InChI:  InChI=1S/C27H28F3N5O2/c1-31-12-13-32-16-18-6-5-8-20(14-18)35-23(15-25(34-35)27(28,29)30)26(36)33-17-22-21-9-4-3-7-19(21)10-11-24(22)37-2/h3-11,14-15,31-32H,12-13,16-17H2,1-2H3,(H,33,36)

Standard InChI Key:  FRELWJNLIPWVFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.9452   -9.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4879   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1080335

   N-((2-methoxynaphthalen-1-yl)methyl)-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: 511.55

Molecular Weight (Monoisotopic): 511.2195

AlogP: 4.29

#Rotatable Bonds: 10

Polar Surface Area: 80.21

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 4.07

CX LogD: 1.86

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.13

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