BBP-21200 Red

Cc1cc(Nc2cc(C3CCN(Cc4ccc(F)cc4F)C3)nc(N(C)C)n2)n[nH]1
0.401
Platform Score
2D Structure
BBP-21200
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.0
Vina (kcal/mol)
#1891
Docking Rank
1
Hinge Binder
73
TPSA
413
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1891 of 1,249
Consensus Score0.2134
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight413.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.58
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.644
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7006
Best Source Rank#367
Hinge Binder Aminopyrazole DAD
InChIKeyRIUUAKQJKBFSGS-UHFFFAOYSA-N
Filter PassYes