BBP-24200 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CC4)cc3F)n(C)c(=O)c2Br)n[nH]1
0.486
Platform Score
2D Structure
BBP-24200
C19H19BrF2N6O | Exact mass: 464.0772
Key Metrics
-6.5
Vina (kcal/mol)
#2982
Docking Rank
1
Hinge Binder
79
TPSA
465
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.48
kcal/mol (molecular docking)
Docking Rank#2982 of 1,249
Consensus Score0.1242
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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 Weight465.30 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP4.24
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.590
SA Score3.26 (1=easy, 10=hard)
CNS MPO1.64 / 4.0
FormulaC19H19BrF2N6O
Exact Mass464.0772
Classification
Scaffold (Murcko)CC1CC(CC2CCCC2)CC(CC2CCC(C3CC3)CC2)C1
Source Versionsv31
Best Source Score0.7770
Best Source Rank#109
Hinge Binder Aminopyrazole DAD
InChIKeyBDMBLPHGZHPIKZ-UHFFFAOYSA-N
Filter PassYes