| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277961
Max Phase: Preclinical
Molecular Formula: C28H25N5O4
Molecular Weight: 495.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(O)cc(-c4ccccc4)nc3c2C(=O)Nc2ccc(C)cc2)c(OC)c1
Standard InChI: InChI=1S/C28H25N5O4/c1-17-9-11-19(12-10-17)29-28(35)25-26(30-21-14-13-20(36-2)15-23(21)37-3)32-33-24(34)16-22(31-27(25)33)18-7-5-4-6-8-18/h4-16,34H,1-3H3,(H,29,35)(H,30,32)
Standard InChI Key: HPGNKYWPEWGDGI-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: 495.54 | Molecular Weight (Monoisotopic): 495.1907 | AlogP: 5.42 | #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: 7.10 | CX LogD: 7.03 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.43 |
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):