1-(4-fluorophenyl)-2-imino-10-methyl-5-oxo-dipyrido[2,5-c:2',1'-g]pyrimidine-3-carboxylic acid

ID: ALA4575723

PubChem CID: 155563901

Max Phase: Preclinical

Molecular Formula: C19H13FN4O3

Molecular Weight: 364.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)O)c(=N)n(-c4ccc(F)cc4)c3nc12

Standard InChI:  InChI=1S/C19H13FN4O3/c1-10-3-2-8-23-16(10)22-17-14(18(23)25)9-13(19(26)27)15(21)24(17)12-6-4-11(20)5-7-12/h2-9,21H,1H3,(H,26,27)

Standard InChI Key:  BGPRDLRUGCIANS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.1671  -16.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671  -17.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765  -17.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765  -15.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5818  -16.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828  -17.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2912  -17.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2892  -15.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0021  -16.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0024  -17.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7122  -17.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4262  -17.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259  -16.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7116  -15.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2905  -18.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1380  -15.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1376  -17.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1368  -18.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102  -15.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775  -15.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8461  -17.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4215  -14.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4204  -13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079  -13.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949  -13.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9995  -14.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054  -12.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5  8  2  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  7 15  2  0
 13 16  2  0
 12 17  1  0
 17 18  2  0
 14 19  1  0
  4 20  1  0
 17 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575723

   ---

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: 364.34

Molecular Weight (Monoisotopic): 364.0972

AlogP: 2.26

#Rotatable Bonds: 2

Polar Surface Area: 100.45

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.61

CX Basic pKa: 4.36

CX LogP: 1.42

CX LogD: -1.03

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.44

References

1. Dong Z, Wang Z, Guo ZQ, Gong S, Zhang T, Liu J, Luo C, Jiang H, Yang CG..  (2020)  Structure-Activity Relationship of SPOP Inhibitors against Kidney Cancer.,  63  (9): [PMID:32297747] [10.1021/acs.jmedchem.0c00161]

Source

Source(1):

• Scientific Literature