ID: ALA5268102

Max Phase: Preclinical

Molecular Formula: C44H56Cl2N2O16

Molecular Weight: 939.84

Representations

Canonical SMILES:  CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C/C=C/C=C/[C@@H]4O[C@H](C)C[C@@H]4Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O

Standard InChI:  InChI=1S/C44H56Cl2N2O16/c1-23-19-26(46)30(61-23)18-14-10-9-12-16-25(45)15-11-7-5-4-6-8-13-17-28(49)33-35(53)27(20-32(47)51)48(41(33)57)42-39(36(54)29(50)21-59-42)64-43-38(56)37(55)31(22-60-43)63-44-40(58-3)34(52)24(2)62-44/h4-18,23-24,26-27,29-31,34,36-40,42-44,49-50,52,54-56H,19-22H2,1-3H3,(H2,47,51)/b5-4+,8-6+,10-9+,11-7+,16-12+,17-13+,18-14+,25-15-,33-28-/t23-,24-,26+,27+,29-,30+,31-,34-,36+,37-,38+,39-,40+,42-,43+,44+/m1/s1

Standard InChI Key:  HSOZLYVGPBGNQK-ZNNYHUTBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 939.84

Molecular Weight (Monoisotopic): 938.3007

AlogP: 1.30

#Rotatable Bonds: 17

Polar Surface Area: 266.46

Molecular Species: ACID

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.07

CX Basic pKa:

CX LogP: 1.16

CX LogD: -1.15

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: 1.55

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature