BBP-21297 Red

Cc1cc(Nc2cc(C3CCN(Cc4cc(C)n(C)n4)CC3)cc(F)c2C)n[nH]1
0.420
Platform Score
2D Structure
BBP-21297
C22H29FN6 | Exact mass: 396.2438
Key Metrics
-7.2
Vina (kcal/mol)
#1175
Docking Rank
1
Hinge Binder
62
TPSA
397
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1175 of 1,249
Consensus Score0.2494
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.51 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP4.33
Fsp30.455
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC22H29FN6
Exact Mass396.2438
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6869
Best Source Rank#477
Hinge Binder Aminopyrazole DAD
InChIKeyKUIBFAGJVMFKIQ-UHFFFAOYSA-N
Filter PassYes