(E)-4-chloro-6-((3-(2-methoxyphenyl)propyl)amino)pyrimidine-5-carbaldehyde oxime

ID: ALA4513998

PubChem CID: 155539005

Max Phase: Preclinical

Molecular Formula: C15H17ClN4O2

Molecular Weight: 320.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1CCCNc1ncnc(Cl)c1/C=N/O

Standard InChI:  InChI=1S/C15H17ClN4O2/c1-22-13-7-3-2-5-11(13)6-4-8-17-15-12(9-20-21)14(16)18-10-19-15/h2-3,5,7,9-10,21H,4,6,8H2,1H3,(H,17,18,19)/b20-9+

Standard InChI Key:  IGGSSEAWDRXDNV-AWQFTUOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4048  -10.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036  -10.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117  -11.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213  -10.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185  -10.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -9.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -8.8196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -9.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339  -10.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -9.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297  -11.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310  -12.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374  -12.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410  -13.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514  -13.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576  -14.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696  -14.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580  -13.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479  -13.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536  -14.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422  -14.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513998

   ---

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: 320.78

Molecular Weight (Monoisotopic): 320.1040

AlogP: 2.99

#Rotatable Bonds: 7

Polar Surface Area: 79.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.98

CX Basic pKa: 3.57

CX LogP: 2.96

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.27

Np Likeness Score: -0.82

References

1. Liu J, Zhao H, Zhou X, He Y, Chen Q..  (2019)  Antiviral activities of Janus-type nucleosides and their related oxime-intermediates.,  27  (12): [PMID:30578076] [10.1016/j.bmc.2018.12.014]

Source

Source(1):

• Scientific Literature