| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274961
Max Phase: Preclinical
Molecular Formula: C28H22ClN7O2
Molecular Weight: 523.98
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(N)c(C#N)c(-c4cccc(C)c4)nc3c2C(=O)Nc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C28H22ClN7O2/c1-16-4-3-5-17(14-16)24-22(15-30)25(31)36-27(34-24)23(28(37)33-20-8-6-18(29)7-9-20)26(35-36)32-19-10-12-21(38-2)13-11-19/h3-14H,31H2,1-2H3,(H,32,35)(H,33,37)
Standard InChI Key: RCFJFJGRUUCFSN-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 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: 523.98 | Molecular Weight (Monoisotopic): 523.1524 | AlogP: 5.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 1.55 | CX LogP: 7.19 | CX LogD: 7.19 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.67 |
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):