ID: ALA99014

Max Phase: Preclinical

Molecular Formula: C36H58N2O6Si

Molecular Weight: 642.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C36H58N2O6Si/c1-23(2)45(24(3)4,25(5)6)44-31-21-33(36(41)42)38(22-31)35(40)28(9)32(37-29(10)39)18-17-26(7)19-27(8)34(43-11)20-30-15-13-12-14-16-30/h12-19,23-25,27-28,31-34H,20-22H2,1-11H3,(H,37,39)(H,41,42)/b18-17+,26-19+/t27-,28-,31+,32-,33+,34-/m0/s1

Standard InChI Key:  LPBZOVMAJWYNPJ-HQFMBDCXSA-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: 642.95

Molecular Weight (Monoisotopic): 642.4064

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. Gulledge BM, Aggen JB, Eng H, Sweimeh K, Chamberlin AR..  (2003)  Microcystin analogues comprised only of Adda and a single additional amino acid retain moderate activity as PP1/PP2A inhibitors.,  13  (17): [PMID:14611855] [10.1016/s0960-894x(03)00588-2]

Source

Source(1):

• Scientific Literature