2-(6-(2-(4-((1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenylamino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridin-2-yl)propan-2-ol

ID: ALA4871955

PubChem CID: 164622991

Max Phase: Preclinical

Molecular Formula: C25H26FN7O

Molecular Weight: 459.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)nc32)n1

Standard InChI:  InChI=1S/C25H26FN7O/c1-25(2,34)21-4-3-5-22(30-21)33-14-20(26)19-12-28-24(31-23(19)33)29-15-6-8-17(9-7-15)32-13-16-10-18(32)11-27-16/h3-9,12,14,16,18,27,34H,10-11,13H2,1-2H3,(H,28,29,31)/t16-,18-/m1/s1

Standard InChI Key:  NMIWWLZKGDETAG-SJLPKXTDSA-N

Molfile:  

 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   17.3049  -13.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5191  -13.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1007  -14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4134  -17.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1213  -17.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1211  -16.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4148  -16.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7079  -17.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7056  -16.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275  -16.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423  -16.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9245  -17.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6722  -18.3014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8336  -16.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6728  -15.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2247  -14.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9726  -14.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1735  -13.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229  -14.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8793  -15.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8289  -15.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5383  -14.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342  -13.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8261  -13.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1158  -13.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1211  -14.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8234  -12.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701  -12.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5281  -12.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284  -11.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8234  -11.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1165  -11.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137  -12.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6893  -12.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3155  -12.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4074  -11.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
  6 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 17  2  1  0
  2 28  1  0
 27 29  1  0
 27 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 29 34  1  0
 29 35  1  1
 32 36  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4871955

   ---

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: 459.53

Molecular Weight (Monoisotopic): 459.2183

AlogP: 3.48

#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: 13.77

CX Basic pKa: 9.76

CX LogP: 3.93

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.95

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