BBP-21917 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(-c3cc(F)c(C)cc3F)n2)n[nH]1
0.413
Platform Score
2D Structure
BBP-21917
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.2
Vina (kcal/mol)
#1211
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1211 of 1,249
Consensus Score0.2479
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 Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.32
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.685
SA Score2.82 (1=easy, 10=hard)
CNS MPO2.20 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7451
Best Source Rank#180
Hinge Binder Aminopyrazole DAD
InChIKeyKPFGZXHFWLDZBM-UHFFFAOYSA-N
Filter PassYes