BBP-26803 Yellow

CCc1nc(N(C)c2c(F)cc(C3CCN(C)C3)cc2F)nc(Nc2cc(C)[nH]n2)c1F
0.499
Platform Score
2D Structure
BBP-26803
C22H26F3N7 | Exact mass: 445.2202
Key Metrics
-7.0
Vina (kcal/mol)
#1920
Docking Rank
1
Hinge Binder
73
TPSA
445
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.02
kcal/mol (molecular docking)
Docking Rank#1920 of 1,249
Consensus Score0.2120
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight445.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.42
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.585
SA Score3.70 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC22H26F3N7
Exact Mass445.2202
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv34
Best Source Score0.8023
Best Source Rank#11
Hinge Binder Aminopyrazole DAD
InChIKeyNAZUQTCFFMSILQ-UHFFFAOYSA-N
Filter PassYes