ID: ALA321208

Max Phase: Preclinical

Molecular Formula: C26H30N2O4Si

Molecular Weight: 462.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)C(C)(C)C

Standard InChI:  InChI=1S/C26H30N2O4Si/c1-7-26(31)18-12-20-21-16(13-28(20)23(29)17(18)14-32-24(26)30)22(33(5,6)25(2,3)4)15-10-8-9-11-19(15)27-21/h8-12,31H,7,13-14H2,1-6H3/t26-/m0/s1

Standard InChI Key:  CVEMNJNQRWLMMR-SANMLTNESA-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: 462.62

Molecular Weight (Monoisotopic): 462.1975

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]

2. Bom D, Curran DP, Kruszewski S, Zimmer SG, Thompson Strode J, Kohlhagen G, Du W, Chavan AJ, Fraley KA, Bingcang AL, Latus LJ, Pommier Y, Burke TG..  (2000)  The novel silatecan 7-tert-butyldimethylsilyl-10-hydroxycamptothecin displays high lipophilicity, improved human blood stability, and potent anticancer activity.,  43  (21): [PMID:11052802] [10.1021/jm000144o]

Source

Source(1):

• Scientific Literature