ID: ALA4876701

Max Phase: Preclinical

Molecular Formula: C64H105NO7

Molecular Weight: 1000.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(OC)c(OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C

Standard InChI:  InChI=1S/C64H105NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-60(67)71-52-53-48-59(70-5)63(62-54(53)49-56-55-50-58(69-4)57(66)51-64(55,62)46-47-65(56)3)72-61(68)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,48,50,55-56H,6-19,24-47,49,51-52H2,1-5H3/b22-20+,23-21+/t55-,56+,64-/m1/s1

Standard InChI Key:  IWZAOYOKARGABB-BTIYRLROSA-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: 1000.54

Molecular Weight (Monoisotopic): 999.7891

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. Zhang Z, Wang H, Yuan J, Li X, Fang N, Lin M, Hou Q, Ji T..  (2021)  Design, synthesis, and pharmacological evaluation of sinomenine derivatives on rings A and C: Novel compounds screening for aplastic anemia targeting on cytotoxic T lymphocyte.,  225  [PMID:34450495] [10.1016/j.ejmech.2021.113791]

Source

Source(1):

• Scientific Literature