BBP-22973 Red

Cc1cc(F)c(F)c(CN(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCN(C)CC3)n2)c1
0.347
Platform Score
2D Structure
BBP-22973
C23H29F2N7 | Exact mass: 441.2453
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
442
MW
2
HBD
4.3
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 Weight441.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.28
Fsp30.435
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.595
SA Score2.99 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC23H29F2N7
Exact Mass441.2453
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv18
Best Source Score0.7207
Best Source Rank#553
Hinge Binder Aminopyrazole DAD
InChIKeyHPARVHIJACGSFK-UHFFFAOYSA-N
Filter PassYes