ID: ALA1950105

Max Phase: Preclinical

Molecular Formula: C51H84N6O30S

Molecular Weight: 1293.31

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](O)[C@@H](CO)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)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C51H84N6O30S/c1-22(60)54-31-35(66)33(64)25(19-58)81-47(31)84-42-37(68)39(70)50(87-44(42)46(73)74)83-40-32(55-23(2)61)48(82-26(20-59)34(40)65)85-41-36(67)38(69)49(86-43(41)45(71)72)80-12-9-53-29(63)7-10-76-13-15-78-17-18-79-16-14-77-11-8-52-28(62)6-4-3-5-27-30-24(21-88-27)56-51(75)57-30/h24-27,30-44,47-50,58-59,64-70H,3-21H2,1-2H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,71,72)(H,73,74)(H2,56,57,75)/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:  NWNVIKIQYNCUAD-DAKXWSGMSA-N

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: 1293.31

Molecular Weight (Monoisotopic): 1292.4953

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