ID: ALA441895

Max Phase: Preclinical

Molecular Formula: C33H51N3Na2O19S3

Molecular Weight: 891.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@@H]2C(=O)[O-])O[C@@H]1COS(=O)(=O)[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C33H53N3O19S3.2Na/c1-50-28-20(14-52-58(47,48)49)53-32(22(34)25(28)42)54-29-26(43)27(44)33(55-30(29)31(45)46)51-13-19(38)24(41)23(40)18(37)12-35-15-5-4-6-16(11-15)36-21(39)8-3-2-7-17-9-10-56-57-17;;/h4-6,11,17-20,22-30,32-33,35,37-38,40-44H,2-3,7-10,12-14,34H2,1H3,(H,36,39)(H,45,46)(H,47,48,49);;/q;2*+1/p-2/t17?,18-,19+,20+,22+,23+,24+,25+,26+,27+,28+,29-,30-,32+,33+;;/m0../s1

Standard InChI Key:  SZHVRGGGEKJMFQ-SSLHKNAPSA-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: 891.99

Molecular Weight (Monoisotopic): 891.2435

AlogP: -2.62

#Rotatable Bonds: 22

Polar Surface Area: 355.81

Molecular Species: ACID

HBA: 21

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.01

CX Basic pKa: 8.43

CX LogP: -4.89

CX LogD: -7.45

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.89

References

1. Wakao M, Saito A, Ohishi K, Kishimoto Y, Nishimura T, Sobel M, Suda Y..  (2008)  Sugar Chips immobilized with synthetic sulfated disaccharides of heparin/heparan sulfate partial structure.,  18  (7): [PMID:18343110] [10.1016/j.bmcl.2008.01.069]

Source

Source(1):

• Scientific Literature