ID: ALA538355
Chembl Id: CHEMBL538355
PubChem CID: 44388770
Max Phase: Preclinical
Molecular Formula: C24H23NO3S2
Molecular Weight: 437.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2cc(-c3cccs3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
Standard InChI: InChI=1S/C24H23NO3S2/c1-26-18-11-14(12-19(27-2)23(18)28-3)17-13-16(20-9-6-10-29-20)22-15-7-4-5-8-21(15)30-24(22)25-17/h6,9-13H,4-5,7-8H2,1-3H3
Standard InChI Key: AJSLPAJHZOGDAM-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: 437.59 | Molecular Weight (Monoisotopic): 437.1119 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.86 | CX LogP: 6.57 | CX LogD: 6.57 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.42 |
| 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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