BBP-23244 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(N(C)C(=O)c3cccc(F)c3)c2)n[nH]1
0.375
Platform Score
2D Structure
BBP-23244
C23H27FN6O | Exact mass: 422.223
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
77
TPSA
423
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight422.51 Da
TPSA77.2 A^2
HBD2
HBA5
SlogP4.08
Fsp30.348
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.648
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC23H27FN6O
Exact Mass422.223
Classification
Scaffold (Murcko)CC(CC1CC(CC2CCCC2)CC(C2CCCCC2)C1)C1CCCCC1
Source Versionsv18
Best Source Score0.6802
Best Source Rank#870
Hinge Binder Aminopyrazole DAD
InChIKeyBKWCEADJLGJORL-UHFFFAOYSA-N
Filter PassYes