BBP-18754 Red

Cc1cc(Nc2c(-c3ccc(F)cc3)nc3ccc(C4CCN(C)CC4)nn23)n[nH]1
0.418
Platform Score
2D Structure
BBP-18754
C22H24FN7 | Exact mass: 405.2077
Key Metrics
-7.4
Vina (kcal/mol)
#727
Docking Rank
1
Hinge Binder
74
TPSA
405
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.42
kcal/mol (molecular docking)
Docking Rank#727 of 1,249
Consensus Score0.2768
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight405.48 Da
TPSA74.1 A^2
HBD2
HBA6
SlogP4.12
Fsp30.318
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.534
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC22H24FN7
Exact Mass405.2077
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(C4CCCCC4)C(CC4CCCC4)C3C2)CC1
Source Versionsv13
Best Source Score0.5351
Best Source Rank#601
Hinge Binder Aminopyrazole DAD
InChIKeyRFIVTTVEGQKOAW-UHFFFAOYSA-N
Filter PassYes