BBP-21347 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCC3CN(c4ncccc4F)CCN3C2)n1
0.435
Platform Score
2D Structure
BBP-21347
C23H28FN7 | Exact mass: 421.239
Key Metrics
-7.3
Vina (kcal/mol)
#1030
Docking Rank
1
Hinge Binder
73
TPSA
422
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
Docking Rank#1030 of 1,249
Consensus Score0.2580
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 Weight421.52 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.77
Fsp30.435
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.668
SA Score3.60 (1=easy, 10=hard)
CNS MPO2.27 / 4.0
FormulaC23H28FN7
Exact Mass421.239
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(C4CCCC(CC5CCCC5)C4)CCC3C2)CC1
Source Versionsv16
Best Source Score0.6788
Best Source Rank#530
Hinge Binder Aminopyrazole DAD
InChIKeyAXYWEDREXLKWKS-UHFFFAOYSA-N
Filter PassYes