BBP-21464 Red

Cc1cc(Nc2cc(C3CC3)nc(N(C)C3CCN(Cc4ccccc4F)CC3)n2)n[nH]1
0.442
Platform Score
2D Structure
BBP-21464
C24H30FN7 | Exact mass: 435.2547
Key Metrics
-7.3
Vina (kcal/mol)
#1127
Docking Rank
1
Hinge Binder
73
TPSA
436
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
Docking Rank#1127 of 1,249
Consensus Score0.2527
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 Weight435.55 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.37
Fsp30.458
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.574
SA Score2.79 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC24H30FN7
Exact Mass435.2547
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6631
Best Source Rank#659
Hinge Binder Aminopyrazole DAD
InChIKeyCDORNHDGSMGFFQ-UHFFFAOYSA-N
Filter PassYes