3-(((6-(Aminomethyl)pyrimidin-4-yl)(methyl)amino)methyl)-N-phenylbenzamide hydrochloride

ID: ALA4549270

PubChem CID: 135186009

Max Phase: Preclinical

Molecular Formula: C20H22ClN5O

Molecular Weight: 347.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(Cc1cccc(C(=O)Nc2ccccc2)c1)c1cc(CN)ncn1.Cl

Standard InChI:  InChI=1S/C20H21N5O.ClH/c1-25(19-11-18(12-21)22-14-23-19)13-15-6-5-7-16(10-15)20(26)24-17-8-3-2-4-9-17;/h2-11,14H,12-13,21H2,1H3,(H,24,26);1H

Standard InChI Key:  ONBXPBROBYJOLF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   29.1402   -6.3938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.8704   -8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1770   -8.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2009   -7.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5075   -7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7505   -7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7131   -8.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4201   -8.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5314   -6.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8380   -5.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0810   -6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8618   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1684   -4.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1923   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9232   -3.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6302   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5927   -4.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3872   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4110   -2.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6013   -8.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8466   -9.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5536  -10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5161  -11.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2231  -11.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540  -11.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9778  -10.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2845   -9.9064    0.0000 C   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
 10 12  1  0
 13 12  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  2  0
 12 17  1  0
 16 18  1  0
 18 19  1  0
  2 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  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: 347.42

Molecular Weight (Monoisotopic): 347.1746

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 84.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.20

CX LogP: 2.78

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.63

References

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

Source

Source(1):

• Patent Bioactivity Data