ID: ALA3215307
PubChem CID: 90664021
Max Phase: Preclinical
Molecular Formula: C39H60N4Na8O40S8
Molecular Weight: 1489.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C39H68N4O40S8.8Na/c1-39(2,17-29(46)42(19-27(44)40-23-9-5-3-6-10-23)13-15-72-37-35(82-90(66,67)68)33(80-88(60,61)62)31(78-86(54,55)56)25(76-37)21-74-84(48,49)50)18-30(47)43(20-28(45)41-24-11-7-4-8-12-24)14-16-73-38-36(83-91(69,70)71)34(81-89(63,64)65)32(79-87(57,58)59)26(77-38)22-75-85(51,52)53;;;;;;;;/h23-26,31-38H,3-22H2,1-2H3,(H,40,44)(H,41,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;;;;;/q;8*+1/p-8/t25-,26-,31+,32+,33-,34-,35+,36+,37-,38-;;;;;;;;/m0......../s1
Standard InChI Key: OTYRYXKNRUIPLY-HAFOTCEPSA-F
Molfile:
RDKit 2D
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M CHG 8 1 1 38 -1 39 -1 40 -1 41 -1 42 -1 43 -1 44 -1
M CHG 8 45 -1 93 1 94 1 95 1 96 1 97 1 98 1 99 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: 1489.50 | Molecular Weight (Monoisotopic): 1488.1176 | 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):