ID: ALA3769535
Chembl Id: CHEMBL3769535
PubChem CID: 127029608
Max Phase: Preclinical
Molecular Formula: C23H20F3N7O
Molecular Weight: 467.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4ccncc4)cc3n2)cn1
Standard InChI: InChI=1S/C23H20F3N7O/c24-23(25,26)18-12-20(27)29-13-17(18)21-31-19-11-15(30-14-3-5-28-6-4-14)1-2-16(19)22(32-21)33-7-9-34-10-8-33/h1-6,11-13H,7-10H2,(H2,27,29)(H,28,30)
Standard InChI Key: LIEBATUQMRRQGR-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 467.45 | Molecular Weight (Monoisotopic): 467.1681 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.97 | CX LogP: 3.88 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.35 |
| 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] |
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