2-(6-(2-(4-(4,7-diazaspiro[2.5]octan-7-yl)phenylamino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridin-2-yl)propan-2-ol

ID: ALA4878853

PubChem CID: 156283144

Max Phase: Preclinical

Molecular Formula: C26H28FN7O

Molecular Weight: 473.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNC6(CC6)C5)cc4)nc32)n1

Standard InChI:  InChI=1S/C26H28FN7O/c1-25(2,35)21-4-3-5-22(31-21)34-15-20(27)19-14-28-24(32-23(19)34)30-17-6-8-18(9-7-17)33-13-12-29-26(16-33)10-11-26/h3-9,14-15,29,35H,10-13,16H2,1-2H3,(H,28,30,32)

Standard InChI Key:  IHUGVYIBZUCCAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   17.2229   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0401   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6315   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2436   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4553   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0353   -4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506   -8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0603   -8.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0574   -7.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3488   -6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426   -8.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438   -7.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8633   -7.0239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3796   -7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613   -8.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076   -9.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7636   -6.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107   -6.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1602   -5.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9094   -4.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1096   -4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609   -5.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8146   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7605   -6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   -5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657   -4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7559   -4.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0474   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0536   -5.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542   -3.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4616   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7514   -1.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0446   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065   -3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  5  4  1  0
  6  5  1  0
 11  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
  9 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 18  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
 30 34  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
 27 30  1  0
 20  5  1  0
  5 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878853

   ---

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: 473.56

Molecular Weight (Monoisotopic): 473.2339

AlogP: 3.87

#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: 8.68

CX LogP: 4.31

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.88

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