| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279931
Max Phase: Preclinical
Molecular Formula: C29H23N5O6S
Molecular Weight: 569.60
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nn4cc(-c5ccncc5)cnc4c3S(=O)(=O)c3cc(OC)cc(OC)c3)on2)cc1
Standard InChI: InChI=1S/C29H23N5O6S/c1-37-21-6-4-19(5-7-21)25-15-26(40-33-25)27-28(41(35,36)24-13-22(38-2)12-23(14-24)39-3)29-31-16-20(17-34(29)32-27)18-8-10-30-11-9-18/h4-17H,1-3H3
Standard InChI Key: XJCXRWOUGBAZTR-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: 569.60 | Molecular Weight (Monoisotopic): 569.1369 | AlogP: 4.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 130.94 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 3.92 | CX LogD: 3.91 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -1.20 |
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):