| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267675
Max Phase: Preclinical
Molecular Formula: C33H27N5O3
Molecular Weight: 541.61
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2C(=O)Nc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C33H27N5O3/c1-40-25-18-19-26(29(20-25)41-2)35-31-30(33(39)34-24-16-10-5-11-17-24)32-36-27(22-12-6-3-7-13-22)21-28(38(32)37-31)23-14-8-4-9-15-23/h3-21H,1-2H3,(H,34,39)(H,35,37)
Standard InChI Key: LYJQSVRJSVDRMK-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: 541.61 | Molecular Weight (Monoisotopic): 541.2114 | AlogP: 7.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 1.08 | CX LogP: 8.36 | CX LogD: 8.36 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -1.21 |
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):