ID: ALA3397489

Max Phase: Preclinical

Molecular Formula: C34H50N3Na3O23S4

Molecular Weight: 1000.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C34H53N3O23S4.3Na/c1-15(39)36-23-29(57-34-31(60-64(52,53)54)27(46)26(45)30(58-34)32(47)48)28(59-63(49,50)51)21(13-38)56-33(23)55-14-20(41)25(44)24(43)19(40)12-35-16-5-4-6-17(11-16)37-22(42)8-3-2-7-18-9-10-61-62-18;;;/h4-6,11,18-21,23-31,33-35,38,40-41,43-46H,2-3,7-10,12-14H2,1H3,(H,36,39)(H,37,42)(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30-,31+,33-,34+;;;/m0.../s1

Standard InChI Key:  HPEJYSZOYOPEET-QTOSNIQISA-K

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: 1000.06

Molecular Weight (Monoisotopic): 999.1953

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. Wakao M, Obata R, Miyachi K, Kaitsubata Y, Kondo T, Sakami C, Suda Y..  (2015)  Synthesis of a chondroitin sulfate disaccharide library and a GAG-binding protein interaction analysis.,  25  (7): [PMID:25765912] [10.1016/j.bmcl.2015.02.054]

Source

Source(1):

• Scientific Literature