2-(1-(6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-8-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4848545

PubChem CID: 155177262

Max Phase: Preclinical

Molecular Formula: C27H31FN10O

Molecular Weight: 530.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1

Standard InChI:  InChI=1S/C27H31FN10O/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-9-6-27(7-10-36)8-11-37(25(27)39)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12-16,19H,6-11H2,1-3H3,(H2,31,32,33,34,35)

Standard InChI Key:  MXDRPELFIWFPTI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1785   -5.7176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786   -5.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227   -5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -5.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8649   -4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6091   -4.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043   -3.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640   -4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500   -3.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2913   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6808   -2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9755   -2.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896   -2.6006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -4.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -5.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -3.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -2.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -3.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078   -4.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  7 10  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18  1  1  0
  1 19  1  0
 19 16  1  0
 21 20  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 23 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
 31 34  1  0
 21 35  1  0
 21 38  1  0
 35 36  1  0
 36 16  1  0
 16 37  1  0
 37 38  1  0
 19 39  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4848545

   ---

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: 530.61

Molecular Weight (Monoisotopic): 530.2666

AlogP: 3.86

#Rotatable Bonds: 6

Polar Surface Area: 120.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 7.59

CX LogP: 3.64

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.62

References

1. Luo Z, Wang L, Fu Z, Shuai B, Luo M, Hu G, Chen J, Sun J, Wang J, Li J, Chen S, Zhang Y..  (2021)  Discovery and optimization of selective RET inhibitors via scaffold hopping.,  47  [PMID:34058344] [10.1016/j.bmcl.2021.128149]

Source

Source(1):

• Scientific Literature