ID: ALA3350437

Max Phase: Preclinical

Molecular Formula: C56H90N10O29

Molecular Weight: 1367.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1COC[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](COC[C@H]2[C@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2CO)O[C@@H]1CO.CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1COC[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@@H]2C[C@H](O)[C@H](n3ccc(N)nc3=O)O2)O[C@@H]1CO

Standard InChI:  InChI=1S/C29H47N5O15.C27H43N5O14/c1-12(38)31-22-19(10-46-9-15-17(6-36)49-28(25(15)41)34-4-3-21(30)33-29(34)44)47-16(5-35)14(24(22)40)8-45-11-20-23(32-13(2)39)27(43)26(42)18(7-37)48-20;1-11(35)29-20-18(45-17(7-34)23(39)24(20)40)10-42-9-14-16(6-33)46-26(21(22(14)38)30-12(2)36)43-8-13-5-15(37)25(44-13)32-4-3-19(28)31-27(32)41/h3-4,14-20,22-28,35-37,40-43H,5-11H2,1-2H3,(H,31,38)(H,32,39)(H2,30,33,44);3-4,13-18,20-26,33-34,37-40H,5-10H2,1-2H3,(H,29,35)(H,30,36)(H2,28,31,41)/t14-,15-,16-,17-,18-,19+,20+,22+,23+,24+,25+,26-,27-,28-;13-,14+,15-,16+,17+,18-,20-,21+,22-,23+,24+,25+,26+/m10/s1

Standard InChI Key:  WZKJEMBVJGWTJZ-KDHAICLTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1367.38

Molecular Weight (Monoisotopic): 1366.5875

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. Fujimoto H, Takayanagi T, Ajisaka K..  (1994)  Synthesis of N-acetylglucosamine-modified ara-C and its effect on ovarian cancer cells.,  37  (21): [PMID:7932594] [10.1021/jm00047a024]

Source

Source(1):

• Scientific Literature