5-(2-methoxybenzyl)-8-((2-(methylamino)ethylamino)methyl)-2-(trifluoromethyl)pyrazolo[1,5-a]quinoxalin-4(5H)-one

ID: ALA1079704

PubChem CID: 46879425

Max Phase: Preclinical

Molecular Formula: C23H24F3N5O2

Molecular Weight: 459.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCNCc1ccc2c(c1)n1nc(C(F)(F)F)cc1c(=O)n2Cc1ccccc1OC

Standard InChI:  InChI=1S/C23H24F3N5O2/c1-27-9-10-28-13-15-7-8-17-18(11-15)31-19(12-21(29-31)23(24,25)26)22(32)30(17)14-16-5-3-4-6-20(16)33-2/h3-8,11-12,27-28H,9-10,13-14H2,1-2H3

Standard InChI Key:  IQABLZHKDBHKNU-UHFFFAOYSA-N

Molfile:  

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   10.4219  -17.7107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0844  -19.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0706  -21.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7874  -20.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4946  -21.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2110  -20.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2177  -19.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1079704

   5-(2-methoxybenzyl)-8-((2-(methylamino)ethylamino)methyl)-2-(trifluoromethyl)pyrazolo[1,5-a]quinoxalin-4(5H)-one

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: 459.47

Molecular Weight (Monoisotopic): 459.1882

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 72.59

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 2.99

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.08

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