ID: ALA4865147

Max Phase: Preclinical

Molecular Formula: C80H114N8O20

Molecular Weight: 1507.83

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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)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/C80H114N8O20/c89-69(81-17-3-1-5-71(91)83-57-7-9-63-61(47-57)79-15-19-85-53-55-11-23-107-65-51-73(93)87(63)77(79)75(65)59(55)49-67(79)85)13-21-95-25-27-97-29-31-99-33-35-101-37-39-103-41-43-105-45-46-106-44-42-104-40-38-102-36-34-100-32-30-98-28-26-96-22-14-70(90)82-18-4-2-6-72(92)84-58-8-10-64-62(48-58)80-16-20-86-54-56-12-24-108-66-52-74(94)88(64)78(80)76(66)60(56)50-68(80)86/h7-12,47-48,59-60,65-68,75-78H,1-6,13-46,49-54H2,(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:  MQMVLFAEBALNCN-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: 1507.83

Molecular Weight (Monoisotopic): 1506.8149

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