BBP-19565 Yellow

Cc1cc(Nc2cc(C3CC3c3cc(F)cc(F)c3)nc(N3CC(N(C)C)C3)n2)n[nH]1
0.562
Platform Score
2D Structure
BBP-19565
C22H25F2N7 | Exact mass: 425.214
Key Metrics
-7.1
Vina (kcal/mol)
#1521
Docking Rank
1
Hinge Binder
73
TPSA
425
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.15
kcal/mol (molecular docking)
Docking Rank#1521 of 1,249
Consensus Score0.2329
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.55
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.629
SA Score3.76 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CC(CC3CCCC3)CC(C3CCC3)C2)CC1
Source Versionsv14
Best Source Score0.6654
Best Source Rank#452
Hinge Binder Aminopyrazole DAD
InChIKeyMAMBTWNQFIDKJU-UHFFFAOYSA-N
Filter PassYes