ID: ALA4521796
Chembl Id: CHEMBL4521796
PubChem CID: 332468
Max Phase: Preclinical
Molecular Formula: C21H16N2O3S
Molecular Weight: 376.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)N/N=C2\C(=O)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C21H16N2O3S/c1-14-10-12-15(13-11-14)27(25,26)23-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)24/h2-13,23H,1H3/b22-20-
Standard InChI Key: BBFDLPXZCQRKEY-XDOYNYLZSA-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: Unknown | 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: 376.44 | Molecular Weight (Monoisotopic): 376.0882 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.81 | CX Basic pKa: ┄ | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.79 |
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
Source(1):
