ID: ALA3664439
Chembl Id: CHEMBL3664439
PubChem CID: 67021716
Max Phase: Preclinical
Molecular Formula: C20H29N3O6S
Molecular Weight: 439.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C20H29N3O6S/c1-15(2)13-29-18-7-4-6-17(12-18)16(3)22-30(26,27)11-5-10-28-14-23-9-8-19(24)21-20(23)25/h4,6-9,12,15-16,22H,5,10-11,13-14H2,1-3H3,(H,21,24,25)/t16-/m1/s1
Standard InChI Key: RGLJKKGWIBLDPC-MRXNPFEDSA-N
| 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: 439.53 | Molecular Weight (Monoisotopic): 439.1777 | AlogP: 1.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.69 | CX Basic pKa: ┄ | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.18 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
