| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281176
Max Phase: Preclinical
Molecular Formula: C38H36N6O5S
Molecular Weight: 688.81
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
Standard InChI: InChI=1S/C38H36N6O5S/c1-47-33-20-26(21-34(48-2)36(33)49-3)32-22-31(40-35-23-30(41-44(32)35)25-10-5-4-6-11-25)38(46)43-17-15-42(16-18-43)37(45)28-13-7-8-14-29(28)39-24-27-12-9-19-50-27/h4-14,19-23,39H,15-18,24H2,1-3H3
Standard InChI Key: KFUIJMKWWLYYFD-UHFFFAOYSA-N
Associated Targets(Human)
SiHa 2051 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 688.81 | Molecular Weight (Monoisotopic): 688.2468 | AlogP: 6.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.53 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 1.74 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.18 | Np Likeness Score: -1.48 |
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):