| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275107
Max Phase: Preclinical
Molecular Formula: C27H18N6O6S
Molecular Weight: 554.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nn4cc(-c5ccncc5)cnc4c3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)on2)cc1
Standard InChI: InChI=1S/C27H18N6O6S/c1-38-21-6-2-18(3-7-21)23-14-24(39-31-23)25-26(40(36,37)22-8-4-20(5-9-22)33(34)35)27-29-15-19(16-32(27)30-25)17-10-12-28-13-11-17/h2-16H,1H3
Standard InChI Key: UIWGGVYZUHQIRD-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: 554.54 | Molecular Weight (Monoisotopic): 554.1009 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.62 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -1.57 |
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):