| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310039
Max Phase: Preclinical
Molecular Formula: C22H19N3O
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(-c2ccc3ccccc3c2)nc2ccc(N3CCCC3)cc12
Standard InChI: InChI=1S/C22H19N3O/c26-22-19-14-18(25-11-3-4-12-25)9-10-20(19)23-21(24-22)17-8-7-15-5-1-2-6-16(15)13-17/h1-2,5-10,13-14H,3-4,11-12H2,(H,23,24,26)
Standard InChI Key: SNHAIRGFYKXMLZ-UHFFFAOYSA-N
Associated Targets(Human)
M21 1715 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 341.41 | Molecular Weight (Monoisotopic): 341.1528 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.10 | CX Basic pKa: 6.16 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.08 |
References
| 1. Khan I, Ibrar A, Abbas N, Saeed A.. (2014) Recent advances in the structural library of functionalized quinazoline and quinazolinone scaffolds: synthetic approaches and multifarious applications., 76 [PMID:24583357] [10.1016/j.ejmech.2014.02.005] |
Source
Source(1):