ID: ALA1950108

Max Phase: Preclinical

Molecular Formula: C51H81N6Na3O39S4

Molecular Weight: 1533.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)O[C@@H]4C(=O)O)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C51H84N6O39S4.3Na/c1-22(59)54-31-33(63)38(95-99(76,77)78)26(20-87-98(73,74)75)89-47(31)91-42-35(65)37(67)50(94-44(42)46(70)71)90-40-32(55-23(2)60)48(88-25(19-58)39(40)96-100(79,80)81)92-41-34(64)36(66)49(93-43(41)45(68)69)86-12-9-53-29(62)7-10-82-13-15-84-17-18-85-16-14-83-11-8-52-28(61)6-4-3-5-27-30-24(21-97-27)56-51(72)57-30;;;/h24-27,30-44,47-50,58,63-67H,3-21H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,68,69)(H,70,71)(H2,56,57,72)(H,73,74,75)(H,76,77,78)(H,79,80,81);;;/q;3*+1/p-3/t24-,25+,26+,27-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+;;;/m0.../s1

Standard InChI Key:  JNFKZQSORUYQCH-SBNHZPHGSA-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: 1533.50

Molecular Weight (Monoisotopic): 1532.3657

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. Tamura J, Tsutsumishita-Nakai N, Nakao Y, Kawano M, Kato S, Takeda N, Nadanaka S, Kitagawa H..  (2012)  Synthesis and interaction with midkine of biotinylated chondroitin sulfate tetrasaccharides.,  22  (3): [PMID:22237251] [10.1016/j.bmcl.2011.12.054]

Source

Source(1):

• Scientific Literature