ID: ALA5272588

Max Phase: Preclinical

Molecular Formula: C42H54Cl2N2O16

Molecular Weight: 913.80

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@@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/C42H54Cl2N2O16/c1-21-17-24(44)28(59-21)16-12-11-14-23(43)13-9-7-5-4-6-8-10-15-26(47)31-33(51)25(18-30(45)49)46(39(31)55)40-37(34(52)27(48)19-57-40)62-41-36(54)35(53)29(20-58-41)61-42-38(56-3)32(50)22(2)60-42/h4-16,21-22,24-25,27-29,32,34-38,40-42,47-48,50,52-54H,17-20H2,1-3H3,(H2,45,49)/b5-4+,8-6+,9-7+,14-11+,15-10+,16-12+,23-13-,31-26-/t21-,22-,24+,25+,27-,28+,29-,32-,34+,35-,36+,37-,38+,40-,41+,42+/m1/s1

Standard InChI Key:  ZKJYYAOTFJQDHK-BPDAUPLASA-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: 913.80

Molecular Weight (Monoisotopic): 912.2850

AlogP: 0.75

#Rotatable Bonds: 16

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: 0.63

CX LogD: -1.68

Aromatic Rings: 0

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: 1.60

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