ID: ALA4861263

Max Phase: Preclinical

Molecular Formula: C86H126N8O8

Molecular Weight: 1400.00

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCCCCCCCCCCCCCCCC(=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)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/C86H126N8O8/c95-75(87-47-33-27-21-15-13-19-25-31-37-77(97)89-63-39-41-69-67(53-63)85-45-49-91-59-61-43-51-101-71-57-79(99)93(69)83(85)81(71)65(61)55-73(85)91)35-29-23-17-11-9-7-5-3-1-2-4-6-8-10-12-18-24-30-36-76(96)88-48-34-28-22-16-14-20-26-32-38-78(98)90-64-40-42-70-68(54-64)86-46-50-92-60-62-44-52-102-72-58-80(100)94(70)84(86)82(72)66(62)56-74(86)92/h39-44,53-54,65-66,71-74,81-84H,1-38,45-52,55-60H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)/t65-,66-,71-,72-,73-,74-,81-,82-,83-,84-,85+,86+/m0/s1

Standard InChI Key:  JLCIMFIWYBQZMH-GHGDASMBSA-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: 1400.00

Molecular Weight (Monoisotopic): 1398.9699

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