4-(((4-((4,4-Dimethylpiperidin-1-yl)methyl)phenyl)amino)-methyl)-1-(6-(methylamino)pyrimidin-4-yl)piperidin-4-ol

ID: ALA5094929

PubChem CID: 166634161

Max Phase: Preclinical

Molecular Formula: C25H38N6O

Molecular Weight: 438.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(N2CCC(O)(CNc3ccc(CN4CCC(C)(C)CC4)cc3)CC2)ncn1

Standard InChI:  InChI=1S/C25H38N6O/c1-24(2)8-12-30(13-9-24)17-20-4-6-21(7-5-20)27-18-25(32)10-14-31(15-11-25)23-16-22(26-3)28-19-29-23/h4-7,16,19,27,32H,8-15,17-18H2,1-3H3,(H,26,28,29)

Standard InChI Key:  YCABBSGDIBKFRJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   21.6432   -2.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8260   -2.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2346   -3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222   -5.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399   -5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371   -4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285   -3.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0433   -3.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560   -4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601   -3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4612   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7521   -2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1689   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8766   -3.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2943   -3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0015   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2893   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5850   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6301   -6.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222   -6.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7091   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4174   -1.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4133   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1175   -3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8280   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1193   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4536   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  6 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 31  1  0
 28 29  1  0
 29  2  1  0
  2 30  1  0
 30 31  1  0
 13 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094929

   ---

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: 438.62

Molecular Weight (Monoisotopic): 438.3107

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 76.55

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 2.71

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.01

References

1. Dolbois A, Bedi RK, Bochenkova E, Müller A, Moroz-Omori EV, Huang D, Caflisch A..  (2021)  1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.,  64  (17.0): [PMID:34431664] [10.1021/acs.jmedchem.1c00773]

Source

Source(1):

• Scientific Literature