N-((1H-indazol-4-yl)methyl)-8-isopropyl-2-(piperidin-3-yloxy)pyrazolo[1,5-a][1,3,5]triazin-4-amine

ID: ALA4552441

PubChem CID: 78162193

Max Phase: Preclinical

Molecular Formula: C21H26N8O

Molecular Weight: 406.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(OC3CCCNC3)nc12

Standard InChI:  InChI=1S/C21H26N8O/c1-13(2)16-12-25-29-19(16)26-21(30-15-6-4-8-22-10-15)27-20(29)23-9-14-5-3-7-18-17(14)11-24-28-18/h3,5,7,11-13,15,22H,4,6,8-10H2,1-2H3,(H,24,28)(H,23,26,27)

Standard InChI Key:  YUPKNRGPZOEEQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.4281  -25.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355  -25.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425  -23.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254  -24.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530  -24.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466  -25.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256  -25.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111  -24.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360  -24.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477  -23.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385  -22.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436  -21.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -21.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633  -20.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535  -20.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177  -26.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018  -26.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254  -26.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153  -25.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133  -26.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984  -26.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946  -27.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036  -27.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182  -27.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238  -26.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347  -21.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326  -20.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568  -20.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820  -20.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602  -21.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 27  1  0
 26 12  1  0
  7 16  1  0
 16 17  1  0
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  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552441

   N-(1H-indazol-4-ylmethyl)-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

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: 406.49

Molecular Weight (Monoisotopic): 406.2230

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 105.05

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.02

CX Basic pKa: 9.26

CX LogP: 3.04

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.26

References

1. Teng Y, Lu K, Zhang Q, Zhao L, Huang Y, Ingarra AM, Galons H, Li T, Cui S, Yu P, Oumata N..  (2019)  Recent advances in the development of cyclin-dependent kinase 7 inhibitors.,  183  [PMID:31514062] [10.1016/j.ejmech.2019.111641]

Source

Source(1):

• Scientific Literature