N-(2-Hydroxyethyl)-2-imino-10-methyl-5-oxo-1-(2-(thiophen-2-yl)ethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4568900

PubChem CID: 155550682

Max Phase: Preclinical

Molecular Formula: C21H21N5O3S

Molecular Weight: 423.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCO)c(=N)n(CCc4cccs4)c3nc12

Standard InChI:  InChI=1S/C21H21N5O3S/c1-13-4-2-8-26-18(13)24-19-16(21(26)29)12-15(20(28)23-7-10-27)17(22)25(19)9-6-14-5-3-11-30-14/h2-5,8,11-12,22,27H,6-7,9-10H2,1H3,(H,23,28)

Standard InChI Key:  NHRVAZLLKLGJSP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.6963   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -6.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -6.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -5.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -6.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -5.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -6.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -6.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -5.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -7.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -5.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -6.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -7.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -6.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505   -3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045   -6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141   -6.6626    0.0000 O   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
  4 15  1  0
  7 16  2  0
 13 17  2  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 21 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568900

   ---

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: 423.50

Molecular Weight (Monoisotopic): 423.1365

AlogP: 1.46

#Rotatable Bonds: 6

Polar Surface Area: 112.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.30

CX LogP: 1.06

CX LogD: 0.81

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.88

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