(6-[[(E)-[2-(dimethylamino)phenyl]methyleneamino]-methyl-amino]-3-methyl-1H-pyrimidine-2,4-dione

ID: ALA4648737

PubChem CID: 156021064

Max Phase: Preclinical

Molecular Formula: C15H19N5O2

Molecular Weight: 301.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccccc1/C=N/N(C)c1cc(=O)n(C)c(=O)[nH]1

Standard InChI:  InChI=1S/C15H19N5O2/c1-18(2)12-8-6-5-7-11(12)10-16-20(4)13-9-14(21)19(3)15(22)17-13/h5-10H,1-4H3,(H,17,22)/b16-10+

Standard InChI Key:  NGQXIDQMSWBLAK-MHWRWJLKSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   16.7909  -28.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5081  -27.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2213  -28.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2213  -29.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5081  -29.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7909  -29.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0780  -29.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9341  -29.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6469  -29.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6469  -28.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3640  -27.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3643  -27.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0747  -26.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7878  -27.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7901  -27.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0812  -28.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0812  -29.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7940  -29.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3684  -29.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9341  -30.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5081  -27.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0780  -27.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
  2 21  2  0
  1 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648737

   ---

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: 301.35

Molecular Weight (Monoisotopic): 301.1539

AlogP: 0.61

#Rotatable Bonds: 4

Polar Surface Area: 73.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.08

CX Basic pKa: 4.33

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.93

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature