BBP-19700 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CC(Oc3ccc(F)cc3F)C2)n1
0.531
Platform Score
2D Structure
BBP-19700
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
-6.8
Vina (kcal/mol)
#2477
Docking Rank
1
Hinge Binder
79
TPSA
398
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.81
kcal/mol (molecular docking)
Docking Rank#2477 of 1,249
Consensus Score0.1786
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight398.42 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.67
Fsp30.350
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.660
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6520
Best Source Rank#608
Hinge Binder Aminopyrazole DAD
InChIKeyDVGPVOCIYMLWJW-UHFFFAOYSA-N
Filter PassYes