ID: ALA3215303
PubChem CID: 90664013
Max Phase: Preclinical
Molecular Formula: C40H62N4Na6O34S6
Molecular Weight: 1341.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)[C@H]2CC[C@H](N(CC(=O)NC3CCCCC3)C(=O)COC[C@@H]3O[C@H](OC)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])CC2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C40H68N4O34S6.6Na/c1-67-39-37(77-83(61,62)63)35(75-81(55,56)57)33(73-79(49,50)51)27(71-39)19-69-21-31(47)43(17-29(45)41-23-9-5-3-6-10-23)25-13-15-26(16-14-25)44(18-30(46)42-24-11-7-4-8-12-24)32(48)22-70-20-28-34(74-80(52,53)54)36(76-82(58,59)60)38(40(68-2)72-28)78-84(64,65)66;;;;;;/h23-28,33-40H,3-22H2,1-2H3,(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6/t25-,26-,27-,28-,33+,34+,35-,36-,37+,38+,39-,40-;;;;;;/m0....../s1
Standard InChI Key: ZIMJEHZHQNGXMI-DNDNKKDMSA-H
Molfile:
RDKit 2D
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7 2 1 0
2 8 1 6
5 9 1 1
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M CHG 8 1 1 32 -1 35 -1 63 -1 68 -1 74 -1 83 -1 86 1
M CHG 4 87 1 88 1 89 1 90 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1341.38 | Molecular Weight (Monoisotopic): 1340.2039 | 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. Liu L, Ping Li C, Cochran S, Ferro V.. (2004) Application of the four-component Ugi condensation for the preparation of sulfated glycoconjugate libraries., 14 (9): [PMID:15081013] [10.1016/j.bmcl.2004.02.017] |
Source(1):