2-(6-(5-fluoro-2-(4-(piperazin-1-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridin-2-yl)propan-2-ol

ID: ALA4876452

PubChem CID: 156275874

Max Phase: Preclinical

Molecular Formula: C24H26FN7O

Molecular Weight: 447.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)n1

Standard InChI:  InChI=1S/C24H26FN7O/c1-24(2,33)20-4-3-5-21(29-20)32-15-19(25)18-14-27-23(30-22(18)32)28-16-6-8-17(9-7-16)31-12-10-26-11-13-31/h3-9,14-15,26,33H,10-13H2,1-2H3,(H,27,28,30)

Standard InChI Key:  QKKHRJGAYBKACP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2328   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -5.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -9.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -8.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4201   -8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -7.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3852   -9.8598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2460   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -5.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -6.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -4.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -4.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
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 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 24 27  1  0
 17  2  1  0
  2 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876452

   ---

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: 447.52

Molecular Weight (Monoisotopic): 447.2183

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 91.13

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 8.91

CX LogP: 3.92

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.25

References

1. Kargbo RB..  (2021)  Modulation of KRAS Mutant by Inhibiting PLK1 Kinase in Cancer Therapeutics.,  12  (10.0): [PMID:34676025] [10.1021/acsmedchemlett.1c00442]

Source

Source(1):

• Scientific Literature