ID: ALA4206352

Max Phase: Preclinical

Molecular Formula: C57H54F17NO23S2

Molecular Weight: 1508.14

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C57H54F17NO23S2/c1-28(76)17-22-38(78)95-42-39(75-45(79)33-15-9-10-16-34(33)46(75)80)48(93-36(27-91-99(82,83)84)41(42)98-100(85,86)87)97-40-35(26-89-37(77)23-24-50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)55(68,69)56(70,71)57(72,73)74)94-49(92-32-20-18-31(88-2)19-21-32)44(96-47(81)30-13-7-4-8-14-30)43(40)90-25-29-11-5-3-6-12-29/h3-16,18-21,35-36,39-44,48-49,82-83,85-86,99-100H,17,22-27H2,1-2H3/t35-,36-,39-,40-,41-,42-,43+,44-,48+,49-/m1/s1

Standard InChI Key:  SZPMLJGGROSWIF-JXKLQUETSA-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: 1508.14

Molecular Weight (Monoisotopic): 1507.2257

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. Maza S, Gandia-Aguado N, de Paz JL, Nieto PM..  (2018)  Fluorous-tag assisted synthesis of a glycosaminoglycan mimetic tetrasaccharide as a high-affinity FGF-2 and midkine ligand.,  26  (5): [PMID:29409708] [10.1016/j.bmc.2018.01.022]

Source

Source(1):

• Scientific Literature