BBP-20508 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(C(C)c4ncccc4F)CC3)n2)n[nH]1
0.493
Platform Score
2D Structure
BBP-20508
C21H25ClFN7 | Exact mass: 429.1844
Key Metrics
-6.8
Vina (kcal/mol)
#2508
Docking Rank
1
Hinge Binder
74
TPSA
430
MW
1
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
Docking Rank#2508 of 1,249
Consensus Score0.1763
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 Weight429.93 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP4.48
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.644
SA Score3.68 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H25ClFN7
Exact Mass429.1844
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6570
Best Source Rank#600
Hinge Binder Aminopyrazole DAD
InChIKeyWBGVJCYVXSQDSP-UHFFFAOYSA-N
Filter PassYes