BBP-21574 Yellow

Cc1cc(Nc2cc(Nc3cc(F)cc(F)c3)nc(N3CCN(C)CC3)c2)n[nH]1
0.506
Platform Score
2D Structure
BBP-21574
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-7.0
Vina (kcal/mol)
#2067
Docking Rank
1
Hinge Binder
72
TPSA
399
MW
3
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2067 of 1,249
Consensus Score0.2020
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 Weight399.45 Da
TPSA72.1 A^2
HBD3
HBA6
SlogP3.63
Fsp30.300
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.609
SA Score2.68 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6425
Best Source Rank#780
Hinge Binder Aminopyrazole DAD
InChIKeyAAQHEUGRLKIPEC-UHFFFAOYSA-N
Filter PassYes