ID: ALA179087
Chembl Id: CHEMBL179087
PubChem CID: 44388756
Max Phase: Preclinical
Molecular Formula: C22H26N2O3S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2cc(N(C)C)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
Standard InChI: InChI=1S/C22H26N2O3S/c1-24(2)16-12-15(13-10-17(25-3)21(27-5)18(11-13)26-4)23-22-20(16)14-8-6-7-9-19(14)28-22/h10-12H,6-9H2,1-5H3
Standard InChI Key: WJOGPRBSYFPMDL-UHFFFAOYSA-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: 398.53 | Molecular Weight (Monoisotopic): 398.1664 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.09 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.11 |
| 1. Wang YD, Johnson S, Powell D, McGinnis JP, Miranda M, Rabindran SK.. (2005) Inhibition of tumor cell proliferation by thieno[2,3-d]pyrimidin-4(1H)-one-based analogs., 15 (16): [PMID:16005212] [10.1016/j.bmcl.2005.05.127] |
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