ID: ALA4299164

Max Phase: Preclinical

Molecular Formula: C35H41MgN5O6S2

Molecular Weight: 689.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2c(c1)N=C([S+]([O-])Cc1ncc(C)c(OC)c1C)C2.[MgH2]

Standard InChI:  InChI=1S/C18H20N2O3S.C17H19N3O3S.Mg.2H/c1-11-9-19-16(12(2)18(11)23-4)10-24(21)17-7-13-5-6-14(22-3)8-15(13)20-17;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;/h5-6,8-9H,7,10H2,1-4H3;5-8H,9H2,1-4H3,(H,19,20);;;

Standard InChI Key:  FDJIDWOCDBCKEI-UHFFFAOYSA-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: 689.86

Molecular Weight (Monoisotopic): 689.2342

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays