| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268594
Max Phase: Preclinical
Molecular Formula: C28H21N5O5S
Molecular Weight: 539.57
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nn4cc(-c5ccncc5)cnc4c3S(=O)(=O)c3ccc(OC)cc3)on2)cc1
Standard InChI: InChI=1S/C28H21N5O5S/c1-36-21-5-3-19(4-6-21)24-15-25(38-32-24)26-27(39(34,35)23-9-7-22(37-2)8-10-23)28-30-16-20(17-33(28)31-26)18-11-13-29-14-12-18/h3-17H,1-2H3
Standard InChI Key: NSVFHIVISHUTQJ-UHFFFAOYSA-N
Associated Targets(Human)
SiHa 2051 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 539.57 | Molecular Weight (Monoisotopic): 539.1263 | AlogP: 4.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.71 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.32 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):