BBP-22065 Yellow

Cc1cc(Nc2nc(C3CCN(Cc4scnc4C)CC3)cc(F)c2C)n[nH]1
0.514
Platform Score
2D Structure
BBP-22065
C20H25FN6S | Exact mass: 400.1845
Key Metrics
-6.9
Vina (kcal/mol)
#2192
Docking Rank
1
Hinge Binder
70
TPSA
401
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2192 of 1,249
Consensus Score0.1963
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 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.53 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.45
Fsp30.450
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.662
SA Score3.01 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC20H25FN6S
Exact Mass400.1845
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv17
Best Source Score0.7212
Best Source Rank#392
Hinge Binder Aminopyrazole DAD
InChIKeyUSEPGKDPBGOAPL-UHFFFAOYSA-N
Filter PassYes