| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286607
Max Phase: Preclinical
Molecular Formula: C27H23N5O4
Molecular Weight: 481.51
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(O)cc(-c4ccccc4)nc3c2C(=O)Nc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C27H23N5O4/c1-35-19-13-14-20(22(15-19)36-2)29-25-24(27(34)28-18-11-7-4-8-12-18)26-30-21(16-23(33)32(26)31-25)17-9-5-3-6-10-17/h3-16,33H,1-2H3,(H,28,34)(H,29,31)
Standard InChI Key: ZGXHSXAZUGYKDG-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: 481.51 | Molecular Weight (Monoisotopic): 481.1750 | AlogP: 5.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.15 | CX Basic pKa: 0.78 | CX LogP: 6.58 | CX LogD: 6.51 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.35 |
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):