1-(Furan-2-ylmethyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic Acid

ID: ALA4552437

PubChem CID: 155554749

Max Phase: Preclinical

Molecular Formula: C18H14N4O4

Molecular Weight: 350.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)O)c(=N)n(Cc4ccco4)c3nc12

Standard InChI:  InChI=1S/C18H14N4O4/c1-10-4-2-6-21-15(10)20-16-13(17(21)23)8-12(18(24)25)14(19)22(16)9-11-5-3-7-26-11/h2-8,19H,9H2,1H3,(H,24,25)

Standard InChI Key:  AOUZNTIFNYJHPG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.0365   -5.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0365   -6.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7459   -6.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7459   -5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4512   -5.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4522   -6.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1607   -6.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -5.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8715   -5.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8718   -6.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5816   -6.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2956   -6.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2953   -5.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5810   -5.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1599   -7.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0074   -5.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0070   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062   -7.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5796   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7469   -4.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7155   -6.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2866   -3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0294   -4.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5751   -3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1653   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3663   -3.1809    0.0000 C   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  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552437

   ---

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: 350.33

Molecular Weight (Monoisotopic): 350.1015

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 113.59

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.18

CX Basic pKa: 8.57

CX LogP: -0.45

CX LogD: -0.48

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.46

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