ID: ALA2203409
Chembl Id: CHEMBL2203409
PubChem CID: 71457503
Max Phase: Preclinical
Molecular Formula: C35H40N3O10P
Molecular Weight: 693.69
Molecule Type: Small molecule
Associated Items:
Synonyms: Uridine 3'-(4-Hydroxytamoxifen Phosphate) | CHEMBL2203409|Uridine 3'-(4-Hydroxytamoxifen Phosphate)
Canonical SMILES: CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)cc1)c1ccccc1
Standard InChI: InChI=1S/C35H40N3O10P/c1-4-28(23-8-6-5-7-9-23)31(24-10-14-26(15-11-24)45-21-20-37(2)3)25-12-16-27(17-13-25)47-49(43,44)48-33-29(22-39)46-34(32(33)41)38-19-18-30(40)36-35(38)42/h5-19,29,32-34,39,41H,4,20-22H2,1-3H3,(H,43,44)(H,36,40,42)/b31-28+/t29-,32-,33-,34-/m1/s1
Standard InChI Key: ZIMRQKAMSCEBRO-NZIOMIQQSA-N
| 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: 693.69 | Molecular Weight (Monoisotopic): 693.2451 | AlogP: 3.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 172.78 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.32 | CX Basic pKa: 8.72 | CX LogP: 2.40 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: 0.44 |
| 1. Ellis GA, McGrath NA, Palte MJ, Raines RT.. (2012) Ribonuclease-Activated Cancer Prodrug., 3 (4): [PMID:22611478] [10.1021/ml2002554] |
Source(1):
