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

ID: ALA4648103

PubChem CID: 9592474

Max Phase: Preclinical

Molecular Formula: C14H16N4O3

Molecular Weight: 288.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C14H16N4O3/c1-17-13(19)8-12(16-14(17)20)18(2)15-9-10-4-6-11(21-3)7-5-10/h4-9H,1-3H3,(H,16,20)/b15-9+

Standard InChI Key:  COYKSOPJHLZTBA-OQLLNIDSSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   16.9418  -18.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -18.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3682  -18.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3682  -19.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -19.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9418  -19.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2248  -19.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811  -19.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981  -19.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981  -18.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5111  -18.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5114  -17.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2217  -17.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9350  -17.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372  -18.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2283  -18.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6519  -17.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6519  -16.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811  -20.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -17.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2248  -18.2512    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
 14 17  1  0
 17 18  1  0
  8 19  1  0
  2 20  2  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648103

   6-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione

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: 288.31

Molecular Weight (Monoisotopic): 288.1222

AlogP: 0.55

#Rotatable Bonds: 4

Polar Surface Area: 79.69

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: 2.81

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.86

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