ID: ALA3664429
Chembl Id: CHEMBL3664429
PubChem CID: 67021988
Max Phase: Preclinical
Molecular Formula: C21H29N3O7S
Molecular Weight: 467.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOCC2)c1
Standard InChI: InChI=1S/C21H29N3O7S/c1-16(17-4-2-5-19(14-17)31-18-7-11-29-12-8-18)23-32(27,28)13-3-10-30-15-24-9-6-20(25)22-21(24)26/h2,4-6,9,14,16,18,23H,3,7-8,10-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
Standard InChI Key: VPJZHNBIJFBSGM-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: 467.54 | Molecular Weight (Monoisotopic): 467.1726 | AlogP: 1.14 | #Rotatable Bonds: 11 |
| Polar Surface Area: 128.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.69 | CX Basic pKa: ┄ | CX LogP: 0.11 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.88 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
