ID: ALA3594112

Max Phase: Preclinical

Molecular Formula: C25H39NO4S

Molecular Weight: 449.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1

Standard InChI:  InChI=1S/C20H34O4S.C5H5N/c1-13-4-7-17-16-6-5-14-12-15(24-25(21,22)23)8-10-20(14,3)18(16)9-11-19(13,17)2;1-2-4-6-5-3-1/h13-18H,4-12H2,1-3H3,(H,21,22,23);1-5H/t13-,14+,15+,16-,17-,18-,19+,20-;/m0./s1

Standard InChI Key:  BDSXXJFSNJFFJG-NFPPDZCFSA-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: 449.66

Molecular Weight (Monoisotopic): 449.2600

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. Kudova E, Chodounska H, Slavikova B, Budesinsky M, Nekardova M, Vyklicky V, Krausova B, Svehla P, Vyklicky L..  (2015)  A New Class of Potent N-Methyl-D-Aspartate Receptor Inhibitors: Sulfated Neuroactive Steroids with Lipophilic D-Ring Modifications.,  58  (15): [PMID:26171651] [10.1021/acs.jmedchem.5b00570]

Source

Source(1):

• Scientific Literature