ID: ALA4849060

Max Phase: Preclinical

Molecular Formula: C52H60N6O6

Molecular Weight: 865.09

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)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/C52H60N6O6/c59-43(53-31-9-11-37-35(21-31)51-15-17-55-27-29-13-19-63-39-25-45(61)57(37)49(51)47(39)33(29)23-41(51)55)7-5-3-1-2-4-6-8-44(60)54-32-10-12-38-36(22-32)52-16-18-56-28-30-14-20-64-40-26-46(62)58(38)50(52)48(40)34(30)24-42(52)56/h9-14,21-22,33-34,39-42,47-50H,1-8,15-20,23-28H2,(H,53,59)(H,54,60)/t33-,34-,39-,40-,41-,42-,47-,48-,49-,50-,51+,52+/m0/s1

Standard InChI Key:  QLCSKZVXUOKPBG-UZNBVYRHSA-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: 865.09

Molecular Weight (Monoisotopic): 864.4574

AlogP: 6.20

#Rotatable Bonds: 11

Polar Surface Area: 123.76

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.92

CX Basic pKa: 9.37

CX LogP: 3.04

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.20

Np Likeness Score: 0.97

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