ID: ALA508587

Max Phase: Preclinical

Molecular Formula: C38H56N2O5Si

Molecular Weight: 648.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CN(CCCc3ccccc3)C2)C1=O

Standard InChI:  InChI=1S/C38H56N2O5Si/c1-29-24-35(41)40(36(29)42)34-21-13-12-20-33(34)37(43)44-28-32-25-31(18-11-8-14-23-45-46(5,6)38(2,3)4)26-39(27-32)22-15-19-30-16-9-7-10-17-30/h7,9-10,12-13,16-17,20-21,29,31-32H,8,11,14-15,18-19,22-28H2,1-6H3/t29?,31-,32+/m0/s1

Standard InChI Key:  CKNXXBNBTNALCM-PFRPCOQVSA-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: 648.96

Molecular Weight (Monoisotopic): 648.3958

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. Huang J, Orac CM, McKay S, McKay DB, Bergmeier SC..  (2008)  The synthesis of 5-substituted ring E analogs of methyllycaconitine via the Suzuki-Miyaura cross-coupling reaction.,  16  (7): [PMID:18272373] [10.1016/j.bmc.2008.01.050]

Source

Source(1):

• Scientific Literature