ID: ALA4225324

Max Phase: Preclinical

Molecular Formula: C26H37NO5S

Molecular Weight: 475.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1

Standard InChI:  InChI=1S/C21H32O5S.C5H5N/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;1-2-4-6-5-3-1/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);1-5H/t15-,16-,17+,18-,19-,20-,21+;/m0./s1

Standard InChI Key:  RIFJQXMTPTZOIF-UTNKIXDHSA-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: 475.65

Molecular Weight (Monoisotopic): 475.2392

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. Krausova B, Slavikova B, Nekardova M, Hubalkova P, Vyklicky V, Chodounska H, Vyklicky L, Kudova E..  (2018)  Positive Modulators of the N-Methyl-d-aspartate Receptor: Structure-Activity Relationship Study of Steroidal 3-Hemiesters.,  61  (10): [PMID:29708744] [10.1021/acs.jmedchem.8b00255]

Source

Source(1):

• Scientific Literature