BBP-19247 Green

Cc1cc(N(C)c2ncc(F)c(N3CCC(c4cc(F)ccc4F)CC3)n2)n[nH]1
0.567
Platform Score
2D Structure
BBP-19247
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-7.8
Vina (kcal/mol)
#156
Docking Rank
1
Hinge Binder
61
TPSA
402
MW
1
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.83
kcal/mol (molecular docking)
Docking Rank#156 of 1,249
Consensus Score0.3453
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 Weight402.42 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP4.08
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.713
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.73 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v17,v18
Best Source Score0.7022
Best Source Rank#112
Hinge Binder Aminopyrazole DAD
InChIKeyFIGQTMUCUPMVTQ-UHFFFAOYSA-N
Filter PassYes