(4-(4-(4-methoxyphenylamino)pyrido[3,2-d]pyrimidin-6-yl)phenyl)(piperazin-1-yl)methanone

ID: ALA4864209

PubChem CID: 164620018

Max Phase: Preclinical

Molecular Formula: C25H24N6O2

Molecular Weight: 440.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1

Standard InChI:  InChI=1S/C25H24N6O2/c1-33-20-8-6-19(7-9-20)29-24-23-22(27-16-28-24)11-10-21(30-23)17-2-4-18(5-3-17)25(32)31-14-12-26-13-15-31/h2-11,16,26H,12-15H2,1H3,(H,27,28,29)

Standard InChI Key:  JVYLCRKYESJPQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   26.1251  -24.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8347  -24.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8319  -23.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1233  -23.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4170  -24.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4183  -23.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5431  -24.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5444  -25.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8360  -26.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8369  -26.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5500  -27.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2508  -26.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2525  -26.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9548  -27.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6560  -26.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6504  -26.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9475  -25.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3521  -25.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0630  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7673  -25.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7618  -24.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0462  -24.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3449  -24.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4660  -24.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1772  -24.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4591  -23.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1794  -25.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8865  -26.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5932  -25.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5881  -24.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8765  -24.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7098  -23.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7083  -22.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864209

   ---

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: 440.51

Molecular Weight (Monoisotopic): 440.1961

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 3.27

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.34

References

1. Han Y, Zhang H, Wang S, Li B, Xing K, Shi Y, Cao H, Zhang J, Tong T, Zang J, Guan L, Gao X, Wang Y, Liu D, Huang M, Jing Y, Zhao L..  (2021)  Optimization of 4,6-Disubstituted Pyrido[3,2-d]pyrimidines as Dual MNK/PIM Inhibitors to Inhibit Leukemia Cell Growth.,  64  (18.0): [PMID:34515481] [10.1021/acs.jmedchem.1c01084]

Source

Source(1):

• Scientific Literature