N-((1S,4S)-4-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)cyclohexyl)cyclohexanecarboxamide

ID: ALA4875028

PubChem CID: 164627896

Max Phase: Preclinical

Molecular Formula: C33H45N7O3

Molecular Weight: 587.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1

Standard InChI:  InChI=1S/C33H45N7O3/c1-22-19-30(41)40(25-11-9-24(10-12-25)35-32(42)23-7-5-4-6-8-23)31-27(22)21-34-33(37-31)36-28-14-13-26(20-29(28)43-3)39-17-15-38(2)16-18-39/h13-14,19-21,23-25H,4-12,15-18H2,1-3H3,(H,35,42)(H,34,36,37)/t24-,25+

Standard InChI Key:  CLYMONPGUOMIQL-PLQXJYEYSA-N

Molfile:  

 
     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
   12.8437  -10.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5241   -9.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2488   -9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708  -10.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683  -11.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412  -11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632  -11.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4125  -10.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   -9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6659   -9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3463   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0709   -8.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   -9.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -7.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956   -7.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5735   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490   -5.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -6.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   -5.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048   -6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268   -7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3243   -7.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7513   -7.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540   -4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   -7.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -7.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -6.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -5.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   -6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -5.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -5.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -4.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -5.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -8.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -8.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  1  7  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 18 25  1  0
 19 22  1  0
 24 26  2  0
 22 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
 38 41  1  0
 32 35  1  0
 42 43  1  0
 30 42  1  0
 28 29  1  0
 16 28  1  0
 13 25  1  1
 10  9  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4875028

   ---

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: 587.77

Molecular Weight (Monoisotopic): 587.3584

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 14.00

CX Basic pKa: 7.84

CX LogP: 4.59

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.41

Np Likeness Score: -1.36

References

1. Huang M, Huang Y, Guo J, Yu L, Chang Y, Wang X, Luo J, Huang Y, Tu Z, Lu X, Xu Y, Zhang Z, Zhang Z, Ding K..  (2021)  Pyrido[2, 3-d]pyrimidin-7(8H)-ones as new selective orally bioavailable Threonine Tyrosine Kinase (TTK) inhibitors.,  211  [PMID:33248853] [10.1016/j.ejmech.2020.113023]

Source

Source(1):

• Scientific Literature