ID: ALA4878671

Max Phase: Preclinical

Molecular Formula: C76H106N8O8

Molecular Weight: 1259.73

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCCCCCC(=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/C76H106N8O8/c85-65(77-37-23-17-11-5-3-9-15-21-27-67(87)79-53-29-31-59-57(43-53)75-35-39-81-49-51-33-41-91-61-47-69(89)83(59)73(75)71(61)55(51)45-63(75)81)25-19-13-7-1-2-8-14-20-26-66(86)78-38-24-18-12-6-4-10-16-22-28-68(88)80-54-30-32-60-58(44-54)76-36-40-82-50-52-34-42-92-62-48-70(90)84(60)74(76)72(62)56(52)46-64(76)82/h29-34,43-44,55-56,61-64,71-74H,1-28,35-42,45-50H2,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/t55-,56-,61-,62-,63-,64-,71-,72-,73-,74-,75+,76+/m0/s1

Standard InChI Key:  WRIKHSDOGYQBSJ-KIIKPOHQSA-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: 1259.73

Molecular Weight (Monoisotopic): 1258.8134

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