| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290498
Max Phase: Preclinical
Molecular Formula: C24H25N5O6
Molecular Weight: 479.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2c(Nc3ccc(OC)cc3OC)nn3c(O)cc(C)nc23)c(OC)c1
Standard InChI: InChI=1S/C24H25N5O6/c1-13-10-20(30)29-23(25-13)21(24(31)27-17-9-7-15(33-3)12-19(17)35-5)22(28-29)26-16-8-6-14(32-2)11-18(16)34-4/h6-12,30H,1-5H3,(H,26,28)(H,27,31)
Standard InChI Key: HSABRZVDPRHNRZ-UHFFFAOYSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 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: 479.49 | Molecular Weight (Monoisotopic): 479.1805 | AlogP: 3.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.47 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 0.86 | CX LogP: 4.37 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.22 |
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):