| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267242
Max Phase: Preclinical
Molecular Formula: C34H29N5O3
Molecular Weight: 555.64
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2C(=O)Nc2ccc(C)cc2)c(OC)c1
Standard InChI: InChI=1S/C34H29N5O3/c1-22-14-16-25(17-15-22)35-34(40)31-32(36-27-19-18-26(41-2)20-30(27)42-3)38-39-29(24-12-8-5-9-13-24)21-28(37-33(31)39)23-10-6-4-7-11-23/h4-21H,1-3H3,(H,35,40)(H,36,38)
Standard InChI Key: BCNGLIZVUABRFB-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: 555.64 | Molecular Weight (Monoisotopic): 555.2270 | AlogP: 7.38 | #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: 13.53 | CX Basic pKa: 1.08 | CX LogP: 8.88 | CX LogD: 8.88 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.28 |
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):