| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281761
Max Phase: Preclinical
Molecular Formula: C23H23N5O4
Molecular Weight: 433.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(C)cc2)c(OC)c1
Standard InChI: InChI=1S/C23H23N5O4/c1-13-5-7-15(8-6-13)25-23(30)20-21(27-28-19(29)11-14(2)24-22(20)28)26-17-10-9-16(31-3)12-18(17)32-4/h5-12,29H,1-4H3,(H,25,30)(H,26,27)
Standard InChI Key: GOIUNXFANRCEJL-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: 433.47 | Molecular Weight (Monoisotopic): 433.1750 | AlogP: 4.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 0.86 | CX LogP: 5.19 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.53 |
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):