ID: ALA1950106
Max Phase: Preclinical
Molecular Formula: C51H80N6Na4O42S5
Molecular Weight: 1613.57
Molecule Type: Small molecule
Associated Items:
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](COS(=O)(=O)[O-])[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+].[Na+]
Standard InChI: InChI=1S/C51H84N6O42S5.4Na/c1-22(58)54-31-33(62)38(98-103(78,79)80)25(19-89-101(72,73)74)91-47(31)94-42-35(64)37(66)50(97-44(42)46(69)70)93-40-32(55-23(2)59)48(92-26(20-90-102(75,76)77)39(40)99-104(81,82)83)95-41-34(63)36(65)49(96-43(41)45(67)68)88-12-9-53-29(61)7-10-84-13-15-86-17-18-87-16-14-85-11-8-52-28(60)6-4-3-5-27-30-24(21-100-27)56-51(71)57-30;;;;/h24-27,30-44,47-50,62-66H,3-21H2,1-2H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,67,68)(H,69,70)(H2,56,57,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83);;;;/q;4*+1/p-4/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: RVODNSHXSMZAKT-LXADYBCFSA-J
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1613.57 | Molecular Weight (Monoisotopic): 1612.3225 | 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: |
| 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(1):
