ID: ALA4863367

Max Phase: Preclinical

Molecular Formula: C80H114N8O8

Molecular Weight: 1315.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCCCCCCCCCC(=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/C80H114N8O8/c89-69(81-41-27-21-15-9-7-13-19-25-31-71(91)83-57-33-35-63-61(47-57)79-39-43-85-53-55-37-45-95-65-51-73(93)87(63)77(79)75(65)59(55)49-67(79)85)29-23-17-11-5-3-1-2-4-6-12-18-24-30-70(90)82-42-28-22-16-10-8-14-20-26-32-72(92)84-58-34-36-64-62(48-58)80-40-44-86-54-56-38-46-96-66-52-74(94)88(64)78(80)76(66)60(56)50-68(80)86/h33-38,47-48,59-60,65-68,75-78H,1-32,39-46,49-54H2,(H,81,89)(H,82,90)(H,83,91)(H,84,92)/t59-,60-,65-,66-,67-,68-,75-,76-,77-,78-,79+,80+/m0/s1

Standard InChI Key:  SNCRHEFSSRKCHT-VQVSISRWSA-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: 1315.84

Molecular Weight (Monoisotopic): 1314.8760

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