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

ID: ALA4872538

PubChem CID: 164623036

Max Phase: Preclinical

Molecular Formula: C24H21FN6O

Molecular Weight: 428.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4F)c3n2)cc1)N1CCNCC1

Standard InChI:  InChI=1S/C24H21FN6O/c25-18-3-1-2-4-20(18)30-23-22-21(27-15-28-23)10-9-19(29-22)16-5-7-17(8-6-16)24(32)31-13-11-26-12-14-31/h1-10,15,26H,11-14H2,(H,27,28,30)

Standard InChI Key:  MPPXSFJSYUBDSD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7939  -16.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035  -16.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007  -15.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0870  -15.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119  -16.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132  -17.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048  -17.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057  -18.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187  -19.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196  -17.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212  -18.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236  -19.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247  -18.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192  -17.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162  -17.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209  -17.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318  -17.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361  -17.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306  -16.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150  -16.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137  -16.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348  -16.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460  -16.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278  -15.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482  -17.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553  -17.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619  -17.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569  -16.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453  -16.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069  -15.1035    0.0000 F   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
  3 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872538

   ---

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: 428.47

Molecular Weight (Monoisotopic): 428.1761

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.14

CX Basic pKa: 7.82

CX LogP: 3.57

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.70

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