ID: ALA4864603

Max Phase: Preclinical

Molecular Formula: C58H94N4O16

Molecular Weight: 1103.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43

Standard InChI:  InChI=1S/C58H94N4O16/c1-66-20-21-68-24-25-70-28-29-72-32-33-74-36-37-76-40-41-77-39-38-75-35-34-73-31-30-71-27-26-69-23-22-67-18-14-53(63)59-16-9-7-5-3-2-4-6-8-10-54(64)60-47-11-12-50-49(42-47)58-15-17-61-45-46-13-19-78-51-44-55(65)62(50)57(58)56(51)48(46)43-52(58)61/h11-13,42,48,51-52,56-57H,2-10,14-41,43-45H2,1H3,(H,59,63)(H,60,64)/t48-,51-,52-,56-,57-,58+/m0/s1

Standard InChI Key:  ZCWYMWXQUDCIMC-WFGRIKRVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1103.40

Molecular Weight (Monoisotopic): 1102.6665

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. Zlotos DP, Abdelmalek CM, Botros LS, Banoub MM, Mandour YM, Breitinger U, El Nady A, Breitinger HG, Sotriffer C, Villmann C, Jensen AA, Holzgrabe U..  (2021)  C-2-Linked Dimeric Strychnine Analogues as Bivalent Ligands Targeting Glycine Receptors.,  84  (2.0): [PMID:33596384] [10.1021/acs.jnatprod.0c01030]

Source

Source(1):

• Scientific Literature