ID: ALA5282279
Max Phase: Preclinical
Molecular Formula: C41H51Cl3N2O16
Molecular Weight: 934.22
Associated Items:
Canonical SMILES: C[C@@H]1C[C@H](Cl)[C@@H](/C(Cl)=C/C=C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C2\C(=O)[C@H](CC(N)=O)N([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)C2=O)O1
Standard InChI: InChI=1S/C41H51Cl3N2O16/c1-19-15-23(44)36(59-19)22(43)13-10-12-21(42)11-8-6-4-3-5-7-9-14-25(47)29-31(51)24(16-28(45)49)46(38(29)56)39-37(32(52)26(48)17-57-39)62-40-35(55)33(53)27(18-58-40)61-41-34(54)30(50)20(2)60-41/h3-14,19-20,23-24,26-27,30,32-37,39-41,47-48,50,52-55H,15-18H2,1-2H3,(H2,45,49)/b4-3+,7-5+,8-6+,12-10+,14-9+,21-11-,22-13-,29-25-/t19-,20-,23+,24+,26-,27-,30-,32+,33-,34+,35+,36-,37-,39-,40+,41+/m1/s1
Standard InChI Key: XETDUDOXAZLSEG-QGHXIWFGSA-N
Molfile:
RDKit 2D
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M END| 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: | 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: 934.22 | Molecular Weight (Monoisotopic): 932.2304 | AlogP: 0.66 | #Rotatable Bonds: 15 |
| Polar Surface Area: 277.46 | Molecular Species: ACID | HBA: 16 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.07 | CX Basic pKa: ┄ | CX LogP: 0.23 | CX LogD: -2.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 62 | QED Weighted: 0.04 | Np Likeness Score: 1.44 |
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source(1):