BBP-21058 Red

Cc1cc(Nc2cc(C3CCN(Cc4cc(F)c(C)cc4F)CC3)nc(N(C)C)n2)n[nH]1
0.388
Platform Score
2D Structure
BBP-21058
C23H29F2N7 | Exact mass: 441.2453
Key Metrics
-7.0
Vina (kcal/mol)
#2090
Docking Rank
1
Hinge Binder
73
TPSA
442
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2090 of 1,249
Consensus Score0.2008
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 Weight441.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.28
Fsp30.435
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.595
SA Score2.89 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC23H29F2N7
Exact Mass441.2453
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7234
Best Source Rank#195
Hinge Binder Aminopyrazole DAD
InChIKeyRHFWZKJGKUNBPQ-UHFFFAOYSA-N
Filter PassYes