| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275044
Max Phase: Preclinical
Molecular Formula: C23H23N5O3
Molecular Weight: 417.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(C)cc(C)nc3c2C(=O)Nc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C23H23N5O3/c1-14-12-15(2)28-22(24-14)20(23(29)25-16-8-6-5-7-9-16)21(27-28)26-18-11-10-17(30-3)13-19(18)31-4/h5-13H,1-4H3,(H,25,29)(H,26,27)
Standard InChI Key: MPLIBZGVPORYIU-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: 417.47 | Molecular Weight (Monoisotopic): 417.1801 | AlogP: 4.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 1.30 | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.70 |
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):