| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267410
Max Phase: Preclinical
Molecular Formula: C26H19BrClN5O
Molecular Weight: 532.83
Associated Items:
Representations
Canonical SMILES: CCc1nc(-n2c(-c3ccccc3)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H19BrClN5O/c1-2-20-22(15-8-11-18(28)12-9-15)23(29)32-26(31-20)33-24(16-6-4-3-5-7-16)30-21-13-10-17(27)14-19(21)25(33)34/h3-14H,2H2,1H3,(H2,29,31,32)
Standard InChI Key: RUEIWONKXLIVJN-UHFFFAOYSA-N
Associated Targets(non-human)
Vaccinia virus 4609 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: 532.83 | Molecular Weight (Monoisotopic): 531.0462 | AlogP: 6.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.92 | CX LogP: 6.88 | CX LogD: 6.88 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.98 |
References
| 1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B.. (2018) An overview of quinazolines: Pharmacological significance and recent developments., 151 [PMID:29656203] [10.1016/j.ejmech.2018.03.076] |
Source
Source(1):