BBP-22949 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3cc(N(C)C)c(F)cn3)C2)c1
0.368
Platform Score
2D Structure
BBP-22949
C22H27FN6 | Exact mass: 394.2281
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
60
TPSA
394
MW
2
HBD
4.4
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 Weight394.50 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.36
Fsp30.364
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.673
SA Score3.31 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC22H27FN6
Exact Mass394.2281
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv18
Best Source Score0.7240
Best Source Rank#523
Hinge Binder Aminopyrazole DAD
InChIKeySJSLNPXRQLWUGU-UHFFFAOYSA-N
Filter PassYes