ID: ALA3397483

Max Phase: Preclinical

Molecular Formula: C34H52N3NaO17S2

Molecular Weight: 839.94

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

Standard InChI:  InChI=1S/C34H53N3O17S2.Na/c1-15(39)36-23-30(53-34-29(48)27(46)28(47)31(54-34)32(49)50)26(45)21(13-38)52-33(23)51-14-20(41)25(44)24(43)19(40)12-35-16-5-4-6-17(11-16)37-22(42)8-3-2-7-18-9-10-55-56-18;/h4-6,11,18-21,23-31,33-35,38,40-41,43-48H,2-3,7-10,12-14H2,1H3,(H,36,39)(H,37,42)(H,49,50);/q;+1/p-1/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33-,34+;/m0./s1

Standard InChI Key:  FEDRYPAJQFCJSV-AFQCWZQBSA-M

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: 839.94

Molecular Weight (Monoisotopic): 839.2816

AlogP: -2.93

#Rotatable Bonds: 20

Polar Surface Area: 326.52

Molecular Species: ACID

HBA: 19

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.99

CX Basic pKa: 3.70

CX LogP: -4.59

CX LogD: -7.15

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 0.90

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