AFN-003577
designedSeries B · 4-anilinoquinazolinesC29H39N5O40 batches · 0 results
Structure
- Canonical SMILES
- CCc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Formula
- C29H39N5O4
- InChIKey
- DQJXPMFWNLJNBU-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Et
- R6
- O(CH2)3-morpholino
- R7
- O(CH2)2-morpholino
- 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)
- 521.7≤ 500
- cLogP
- 3.75≤ 4
- TPSA (Ų)
- 81.260–110 Ų
- HBD
- 1
- HBA
- 9
- Rotatable bonds
- 12
- Aromatic rings
- 3
- Heavy atoms
- 38
- Fsp³
- 0.52
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.57≤ 5
- Solubility (µM)
- 5.7≥ 50 µM
- Clint (µL/min/mg)
- 21.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003577
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.