N-((2,3-dihydrobenzo[b][1,4]dioxin-5-yl)methyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA1087540

PubChem CID: 46880095

Max Phase: Preclinical

Molecular Formula: C24H26F3N5O3

Molecular Weight: 489.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1

Standard InChI:  InChI=1S/C24H26F3N5O3/c1-28-8-9-29-14-16-4-2-6-18(12-16)32-19(13-21(31-32)24(25,26)27)23(33)30-15-17-5-3-7-20-22(17)35-11-10-34-20/h2-7,12-13,28-29H,8-11,14-15H2,1H3,(H,30,33)

Standard InChI Key:  CVJPIIHCIDASSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.2140  -14.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5844  -13.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936  -14.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067  -13.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1087540

   N-((2,3-dihydrobenzo[b][1,4]dioxin-5-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: 489.50

Molecular Weight (Monoisotopic): 489.1988

AlogP: 2.90

#Rotatable Bonds: 9

Polar Surface Area: 89.44

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.62

CX Basic pKa: 9.61

CX LogP: 2.75

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

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