N,N-Dimethyl-N'-(10-nitropyrido[3,4-g]quinazolin-2-yl)formimidamide

ID: ALA4533476

PubChem CID: 155547424

Max Phase: Preclinical

Molecular Formula: C14H12N6O2

Molecular Weight: 296.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/c1ncc2cc3cnccc3c([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C14H12N6O2/c1-19(2)8-17-14-16-7-10-5-9-6-15-4-3-11(9)13(20(21)22)12(10)18-14/h3-8H,1-2H3/b17-8+

Standard InChI Key:  HVOYIQYPVREKPR-CAOOACKPSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.3137   -6.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -7.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -7.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7303   -7.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238   -6.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   -4.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031   -3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -4.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250   -4.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231   -3.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7096   -3.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015   -2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1051   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -1.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8006   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -0.9026    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  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7 13  1  0
 12  8  1  0
  8  5  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  CHG  2   9   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4533476

   ---

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: 296.29

Molecular Weight (Monoisotopic): 296.1022

AlogP: 2.31

#Rotatable Bonds: 3

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.12

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.24

Np Likeness Score: -0.76

References

1. Zeinyeh W, Esvan YJ, Josselin B, Baratte B, Bach S, Nauton L, Théry V, Ruchaud S, Anizon F, Giraud F, Moreau P..  (2019)  Kinase inhibitions in pyrido[4,3-h] and [3,4-g]quinazolines: Synthesis, SAR and molecular modeling studies.,  27  (10): [PMID:30967303] [10.1016/j.bmc.2019.04.005]

Source

Source(1):

• Scientific Literature