| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274628
Max Phase: Preclinical
Molecular Formula: C22H21N5O4
Molecular Weight: 419.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C22H21N5O4/c1-13-11-18(28)27-21(23-13)19(22(29)24-14-7-5-4-6-8-14)20(26-27)25-16-10-9-15(30-2)12-17(16)31-3/h4-12,28H,1-3H3,(H,24,29)(H,25,26)
Standard InChI Key: JZPOWNPDFWUBIG-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: 419.44 | Molecular Weight (Monoisotopic): 419.1594 | AlogP: 3.76 | #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: 4.68 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
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):