AFN-003823
designedSeries B · 4-anilinoquinazolinesC21H19F3N4O40 batches · 0 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2cc1OCCOC
- Formula
- C21H19F3N4O4
- InChIKey
- OCJOMEINQNUXLB-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OCF3
- R6
- acrylamido
- R7
- OCH2CH2OMe
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
Not tested. A compound gets results once a batch of it has been run on a plate.
Batches
Designed, not yet made. Registering a compound reserves its number; a batch is recorded when material exists.
Calculated properties
- MW (g/mol)
- 448.4≤ 500
- cLogP
- 4.42≤ 4
- TPSA (Ų)
- 94.660–110 Ų
- HBD
- 2
- HBA
- 7
- Rotatable bonds
- 9
- Aromatic rings
- 3
- Heavy atoms
- 32
- Fsp³
- 0.19
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.05≤ 5
- Solubility (µM)
- 6.0≥ 50 µM
- Clint (µL/min/mg)
- 41.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 8.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003823
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.