7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione

ID: ALA4742131

PubChem CID: 153631251

Max Phase: Preclinical

Molecular Formula: C25H31N7O2

Molecular Weight: 461.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)NC3=O)C4)cc2)CC1

Standard InChI:  InChI=1S/C25H31N7O2/c1-30-10-12-31(13-11-30)19-8-6-18(7-9-19)27-24-26-16-17-14-25(15-21(33)28-23(25)34)32(22(17)29-24)20-4-2-3-5-20/h6-9,16,20H,2-5,10-15H2,1H3,(H,26,27,29)(H,28,33,34)

Standard InChI Key:  GRXZKZDEMVGHOD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.2139  -25.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041  -26.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405  -25.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4127  -25.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932  -24.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473  -25.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461  -26.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418  -26.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400  -24.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486  -25.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489  -26.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277  -26.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7273  -25.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381  -26.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307  -26.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359  -25.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335  -24.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245  -25.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265  -26.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336  -26.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207  -24.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185  -24.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146  -23.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171  -24.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156  -24.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116  -25.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108  -23.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139  -24.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2810  -26.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807  -27.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924  -27.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778  -28.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645  -28.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683  -27.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
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  1 13  1  0
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  7 14  1  0
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 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
  5 28  2  0
  3 29  2  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742131

   ---

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: 461.57

Molecular Weight (Monoisotopic): 461.2539

AlogP: 2.06

#Rotatable Bonds: 4

Polar Surface Area: 93.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: 7.96

CX LogP: 3.02

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.67

Np Likeness Score: -1.00

References

1. Kargbo RB.  (2021)  Cyclin-Dependent Kinase Inhibitors in Cancer Therapeutics.,  12  (1): [PMID:33488958] [10.1021/acsmedchemlett.0c00635]

Source

Source(1):

• Scientific Literature