ID: ALA3771094
Chembl Id: CHEMBL3771094
PubChem CID: 127029609
Max Phase: Preclinical
Molecular Formula: C24H20F3N7O2
Molecular Weight: 495.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(NC(=O)c4ccncc4)cc3n2)cn1
Standard InChI: InChI=1S/C24H20F3N7O2/c25-24(26,27)18-12-20(28)30-13-17(18)21-32-19-11-15(31-23(35)14-3-5-29-6-4-14)1-2-16(19)22(33-21)34-7-9-36-10-8-34/h1-6,11-13H,7-10H2,(H2,28,30)(H,31,35)
Standard InChI Key: HFCUOGDBTTWZPG-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: 495.47 | Molecular Weight (Monoisotopic): 495.1631 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.21 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
| 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):
