ID: ALA5269532

Max Phase: Preclinical

Molecular Formula: C36H62O90S20

Molecular Weight: 2576.14

Representations

Canonical SMILES:  O=S(=O)(O)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C(C3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C36H62O90S20/c37-127(38,39)97-1-7-13(109-33-29(123-143(85,86)87)23(117-137(67,68)69)15(9(105-33)3-99-129(43,44)45)111-35-31(125-145(91,92)93)25(119-139(73,74)75)17(113-133(55,56)57)11(107-35)5-101-131(49,50)51)21(115-135(61,62)63)27(121-141(79,80)81)19(103-7)20-28(122-142(82,83)84)22(116-136(64,65)66)14(8(104-20)2-98-128(40,41)42)110-34-30(124-144(88,89)90)24(118-138(70,71)72)16(10(106-34)4-100-130(46,47)48)112-36-32(126-146(94,95)96)26(120-140(76,77)78)18(114-134(58,59)60)12(108-36)6-102-132(52,53)54/h7-36H,1-6H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/t7-,8+,9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19?,20?,21+,22-,23+,24-,25+,26-,27+,28-,29-,30+,31-,32+,33-,34+,35-,36+

Standard InChI Key:  SXJBUSLPNHTRJK-CRLFTPRISA-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: 2576.14

Molecular Weight (Monoisotopic): 2573.4689

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. Jia L, Ma S..  (2016)  Recent advances in the discovery of heparanase inhibitors as anti-cancer agents.,  121  [PMID:27240275] [10.1016/j.ejmech.2016.05.052]

2. Jia L, Ma S..  (2016)  Recent advances in the discovery of heparanase inhibitors as anti-cancer agents.,  121  [PMID:27240275] [10.1016/j.ejmech.2016.05.052]

Source

Source(1):

• Scientific Literature