BBP-21192 Red

Cc1cc(Nc2cc(F)cc(C3CCN(c4nc(C)c(C)n4C)C3)c2)n[nH]1
0.429
Platform Score
2D Structure
BBP-21192
C20H25FN6 | Exact mass: 368.2125
Key Metrics
-7.1
Vina (kcal/mol)
#1704
Docking Rank
1
Hinge Binder
62
TPSA
368
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1704 of 1,249
Consensus Score0.2232
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 Weight368.46 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.94
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.732
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.69 / 4.0
FormulaC20H25FN6
Exact Mass368.2125
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1
Source Versionsv16,v18
Best Source Score0.7016
Best Source Rank#357
Hinge Binder Aminopyrazole DAD
InChIKeyYVKBVYKREZGSJD-UHFFFAOYSA-N
Filter PassYes