ID: ALA3397485

Max Phase: Preclinical

Molecular Formula: C34H51N3Na2O20S3

Molecular Weight: 920.00

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](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C34H53N3O20S3.2Na/c1-15(38)36-23-30(56-34-29(47)27(45)28(46)31(57-34)32(48)49)26(44)21(14-54-60(50,51)52)55-33(23)53-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-58-59-18;;/h4-6,11,18-21,23-31,33-35,39-40,42-47H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,48,49)(H,50,51,52);;/q;2*+1/p-2/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33-,34+;;/m0../s1

Standard InChI Key:  YHDBYHHCXWZETJ-HKAVKJCZSA-L

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: 920.00

Molecular Weight (Monoisotopic): 919.2385

AlogP: -3.10

#Rotatable Bonds: 22

Polar Surface Area: 369.89

Molecular Species: ACID

HBA: 21

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.14

CX Basic pKa: 3.70

CX LogP: -4.18

CX LogD: -9.47

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: 0.91

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