3-(((6-(Aminomethyl)pyrimidin-4-yl)amino)methyl)-N-(3-(trifluoromethyl)phenyl)benzamide hydrochloride

ID: ALA4546635

PubChem CID: 135186051

Max Phase: Preclinical

Molecular Formula: C20H19ClF3N5O

Molecular Weight: 401.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCc1cc(NCc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1

Standard InChI:  InChI=1S/C20H18F3N5O.ClH/c21-20(22,23)15-5-2-6-16(8-15)28-19(29)14-4-1-3-13(7-14)11-25-18-9-17(10-24)26-12-27-18;/h1-9,12H,10-11,24H2,(H,28,29)(H,25,26,27);1H

Standard InChI Key:  QGZCBDAAIARLEV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   27.7554   -4.9205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.5728   -9.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8773   -9.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9060   -8.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2106   -7.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4747   -8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4595   -9.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1414   -9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2393   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5439   -6.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5726   -5.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772   -5.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9058   -4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6164   -4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2982   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2831   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0342   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0629   -3.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5441  -10.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2833   -9.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2984   -8.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0344   -7.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0631   -7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3676   -6.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6317   -7.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6166   -7.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7736   -6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7988   -5.9740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4665   -7.1736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4665   -6.3736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 15 17  1  0
 17 18  1  0
  2 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.39

Molecular Weight (Monoisotopic): 401.1463

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.21

CX LogP: 3.02

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.73

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data