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

ID: ALA4240407

PubChem CID: 145984458

Max Phase: Preclinical

Molecular Formula: C28H33ClN4O5SSi

Molecular Weight: 601.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2ccc(OC)cc2)CC3)cc1N1CCOCC1

Standard InChI:  InChI=1S/C28H33ClN4O5SSi/c1-4-38-24-16-21(29)20(15-23(24)33-10-12-37-13-11-33)26(34)31-27(35)32-28-30-22-9-14-40(3,17-25(22)39-28)19-7-5-18(36-2)6-8-19/h5-8,15-16H,4,9-14,17H2,1-3H3,(H2,30,31,32,34,35)

Standard InChI Key:  MZTPKZWCISADAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.7323  -21.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3711  -23.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3699  -24.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0780  -24.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7876  -24.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7848  -23.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0762  -23.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4960  -24.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2031  -24.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9114  -24.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0573  -23.3939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4240407

   ---

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: 601.20

Molecular Weight (Monoisotopic): 600.1629

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