ID: ALA3771166
Chembl Id: CHEMBL3771166
PubChem CID: 127029332
Max Phase: Preclinical
Molecular Formula: C22H20N8O3
Molecular Weight: 444.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccc([N+](=O)[O-])cc4)c3n2)cn1
Standard InChI: InChI=1S/C22H20N8O3/c23-22-24-12-14(13-25-22)20-27-19-17(21(28-20)29-8-10-33-11-9-29)2-1-3-18(19)26-15-4-6-16(7-5-15)30(31)32/h1-7,12-13,26H,8-11H2,(H2,23,24,25)
Standard InChI Key: IHDUMOJPEXKFES-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 444.46 | Molecular Weight (Monoisotopic): 444.1658 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.85 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.63 |
| 1. Peng W, Tu ZC, Long ZJ, Liu Q, Lu G.. (2016) Discovery of 2-(2-aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-3-yl)quinazolin-7-amines as novel PI3K/mTOR inhibitors and anticancer agents., 108 [PMID:26731167] [10.1016/j.ejmech.2015.11.038] |
Source(1):
