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

ID: ALA4528676

PubChem CID: 155544920

Max Phase: Preclinical

Molecular Formula: C20H16N4O3

Molecular Weight: 360.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)O)c(=N)n(Cc4ccccc4)c3nc12

Standard InChI:  InChI=1S/C20H16N4O3/c1-12-6-5-9-23-17(12)22-18-15(19(23)25)10-14(20(26)27)16(21)24(18)11-13-7-3-2-4-8-13/h2-10,21H,11H2,1H3,(H,26,27)

Standard InChI Key:  VWJKRXFQYHISMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.5881   -6.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2975   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2975   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0028   -5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0038   -6.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7123   -7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7102   -5.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4232   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4234   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1332   -7.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8472   -6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8469   -5.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1326   -5.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7115   -7.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5590   -5.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5586   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5578   -7.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1312   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2985   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2671   -6.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8382   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5452   -4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2517   -4.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2507   -3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5373   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8337   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  3  2  0
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  6  7  1  0
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  9  8  1  0
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 12 13  1  0
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 14 19  1  0
  4 20  1  0
 17 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528676

   ---

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: 360.37

Molecular Weight (Monoisotopic): 360.1222

AlogP: 2.18

#Rotatable Bonds: 3

Polar Surface Area: 100.45

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.30

CX Basic pKa: 9.10

CX LogP: 0.49

CX LogD: 0.48

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.18

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