ID: ALA320772

Max Phase: Preclinical

Molecular Formula: C48H50N4O8Si2

Molecular Weight: 867.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CCc3ccc4nc5c(c([Si](C)(C)C)c4c3)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)cc1c2[Si](C)(C)C

Standard InChI:  InChI=1S/C48H50N4O8Si2/c1-9-47(57)33-19-37-39-29(21-51(37)43(53)31(33)23-59-45(47)55)41(61(3,4)5)27-17-25(13-15-35(27)49-39)11-12-26-14-16-36-28(18-26)42(62(6,7)8)30-22-52-38(40(30)50-36)20-34-32(44(52)54)24-60-46(56)48(34,58)10-2/h13-20,57-58H,9-12,21-24H2,1-8H3/t47-,48-/m0/s1

Standard InChI Key:  SARKWEQVAABQBC-CRKOEVGVSA-N

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

Properties

Molecular Weight: 867.12

Molecular Weight (Monoisotopic): 866.3167

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. Josien H, Bom D, Curran DP, Zheng Y, Chou T.  (1997)  7-Silylcamptothecins (silatecans): A new family of camptothecin antitumor agents,  7  (24): [10.1016/S0960-894X(97)10181-0]

Source

Source(1):

• Scientific Literature