BBP-20381 Yellow

Cc1cc(Nc2ccc(C3CCN(Cc4cc(F)cnc4C)CC3)cn2)n[nH]1
0.552
Platform Score
2D Structure
BBP-20381
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-6.8
Vina (kcal/mol)
#2579
Docking Rank
1
Hinge Binder
70
TPSA
380
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
Docking Rank#2579 of 1,249
Consensus Score0.1713
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight380.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.08
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.698
SA Score2.69 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC21H25FN6
Exact Mass380.2125
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)CC1
Source Versionsv15
Best Source Score0.6738
Best Source Rank#461
Hinge Binder Aminopyrazole DAD
InChIKeyUOESBDVMFINHBW-UHFFFAOYSA-N
Filter PassYes