| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085391
Max Phase: Preclinical
Molecular Formula: C27H28O11
Molecular Weight: 528.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1OC[C@H]2O[C@@H](O[C@@H]3c4cc5c(cc4[C@@H](c4ccc(O)cc4)[C@H]4C(=O)OC[C@@H]43)OCO5)[C@H](O)[C@@H](O)[C@@H]2O1
Standard InChI: InChI=1S/C27H28O11/c1-11-32-9-19-25(36-11)22(29)23(30)27(37-19)38-24-15-7-18-17(34-10-35-18)6-14(15)20(12-2-4-13(28)5-3-12)21-16(24)8-33-26(21)31/h2-7,11,16,19-25,27-30H,8-10H2,1H3/t11-,16+,19-,20-,21+,22-,23-,24-,25-,27+/m1/s1
Standard InChI Key: AEBFTNDWGHPPGP-OUEONOEASA-N
Associated Targets(Human)
HCT-116 91556 Activities
Homo sapiens 32628 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
B16-F10 4610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 528.51 | Molecular Weight (Monoisotopic): 528.1632 | AlogP: 1.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 142.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.50 | Np Likeness Score: 1.99 |
References
| 1. Saulnier MG, Vyas DM, Langley DR, Doyle TW, Rose WC, Crosswell AR, Long BH.. (1989) E-ring desoxy analogues of etoposide., 32 (7): [PMID:2738876] [10.1021/jm00127a002] |
Source
Source(1):