2-chloro-N-(5-(2,6-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydrosilino[4,3-d]thiazol-2-ylcarbamoyl)-4-ethoxy-5-morpholinobenzamide

ID: ALA4248415

PubChem CID: 145984088

Max Phase: Preclinical

Molecular Formula: C29H35ClN4O6SSi

Molecular Weight: 631.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2c(OC)cccc2OC)CC3)cc1N1CCOCC1

Standard InChI:  InChI=1S/C29H35ClN4O6SSi/c1-5-40-24-16-19(30)18(15-21(24)34-10-12-39-13-11-34)27(35)32-28(36)33-29-31-20-9-14-42(4,17-25(20)41-29)26-22(37-2)7-6-8-23(26)38-3/h6-8,15-16H,5,9-14,17H2,1-4H3,(H2,31,32,33,35,36)

Standard InChI Key:  KLYHSXJWJKESMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   30.5126  -23.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2225  -22.7286    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   30.5173  -22.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1560  -24.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1549  -25.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8629  -25.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5726  -25.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5698  -24.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8611  -23.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2809  -25.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9880  -25.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6963  -25.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8587  -23.1493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.8627  -26.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1537  -26.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1515  -27.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8573  -28.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5669  -27.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5707  -26.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4482  -23.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4480  -23.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7406  -24.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0328  -23.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3252  -24.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0326  -23.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6165  -23.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6172  -23.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8422  -24.2152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.3643  -23.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8420  -22.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5124  -22.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7040  -22.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5570  -23.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5252  -21.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8208  -21.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1100  -21.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1079  -22.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8129  -22.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8111  -23.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1011  -23.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2361  -21.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9406  -21.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  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
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
  6 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  2  0
 27 30  1  0
 29 28  1  0
 28 26  1  0
 29 30  2  0
 29 33  1  0
 30 31  1  0
 31 32  1  0
 32  2  1  0
  2 33  1  0
  3 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
 38 39  1  0
 39 40  1  0
 34 41  1  0
 41 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4248415

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 631.23

Molecular Weight (Monoisotopic): 630.1735

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Ramesh R, Reddy DS..  (2018)  Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds.,  61  (9): [PMID:29039662] [10.1021/acs.jmedchem.7b00718]

Source

Source(1):

• Scientific Literature