ID: ALA3215304
PubChem CID: 90664015
Max Phase: Preclinical
Molecular Formula: C26H33N2Na7O35S7
Molecular Weight: 1165.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NCCO[C@H]2O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C26H40N2O35S7.7Na/c1-52-25-23(62-69(46,47)48)21(60-67(40,41)42)19(58-65(34,35)36)15(56-25)11-53-13-18(30)28(9-14-5-3-2-4-6-14)10-17(29)27-7-8-54-26-24(63-70(49,50)51)22(61-68(43,44)45)20(59-66(37,38)39)16(57-26)12-55-64(31,32)33;;;;;;;/h2-6,15-16,19-26H,7-13H2,1H3,(H,27,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;/q;7*+1/p-7/t15-,16-,19+,20+,21-,22-,23+,24+,25-,26-;;;;;;;/m0......./s1
Standard InChI Key: ONJAXANHJBYPQB-RFGLKFIBSA-G
Molfile:
RDKit 2D
77 72 0 0 0 0 0 0 0 0999 V2000
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10.0372 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
11.0390 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 -4.5846 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
1.0018 -4.5846 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.0036 -4.5846 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 -6.2346 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 7 1 0
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5 2 1 0
6 2 1 0
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3 21 1 1
2 22 1 1
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3 4 1 0
M CHG 8 1 1 31 -1 32 -1 33 -1 34 -1 35 -1 36 -1 37 -1
M CHG 6 72 1 73 1 74 1 75 1 76 1 77 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: 1165.05 | Molecular Weight (Monoisotopic): 1163.9457 | 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):