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ID: ALA5289704
Max Phase: Preclinical
Molecular Formula: C30H45NO8
Molecular Weight: 547.69
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C
Standard InChI: InChI=1S/C30H45NO8/c1-9-18(3)23(32)19(4)14-12-10-11-13-17(2)15-16-22-20(5)27(28(36-7)29(31-22)37-8)39-30-26(35)25(34)24(33)21(6)38-30/h9-12,14-15,19,21,23-26,30,32-35H,13,16H2,1-8H3/b11-10+,14-12+,17-15+,18-9+/t19-,21+,23+,24+,25-,26-,30?/m1/s1
Standard InChI Key: JTDDWWOMUKTSTB-XGIJKJLFSA-N
Associated Targets(Human)
KB 17409 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 547.69 | Molecular Weight (Monoisotopic): 547.3145 | AlogP: 3.57 | #Rotatable Bonds: 12 |
| Polar Surface Area: 130.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 3.84 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: 2.06 |
References
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source
Source(1):