ID: ALA4873527

Max Phase: Preclinical

Molecular Formula: C52H82N4O16

Molecular Weight: 1019.24

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=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/C52H82N4O16/c1-60-14-15-62-18-19-64-22-23-66-26-27-68-30-31-70-34-35-71-33-32-69-29-28-67-25-24-65-21-20-63-17-16-61-12-8-47(57)53-10-3-2-4-48(58)54-41-5-6-44-43(36-41)52-9-11-55-39-40-7-13-72-45-38-49(59)56(44)51(52)50(45)42(40)37-46(52)55/h5-7,36,42,45-46,50-51H,2-4,8-35,37-39H2,1H3,(H,53,57)(H,54,58)/t42-,45-,46-,50-,51-,52+/m0/s1

Standard InChI Key:  NMYUYNRWYKNYGT-GMTZVCAPSA-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: 1019.24

Molecular Weight (Monoisotopic): 1018.5726

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