BBP-21319 Yellow

Cc1cc(Nc2nccc(N3CCC(Oc4ccc(F)cc4F)CC3)n2)n[nH]1
0.523
Platform Score
2D Structure
BBP-21319
C19H20F2N6O | Exact mass: 386.1667
Key Metrics
-6.8
Vina (kcal/mol)
#2486
Docking Rank
1
Hinge Binder
79
TPSA
386
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.81
kcal/mol (molecular docking)
Docking Rank#2486 of 1,249
Consensus Score0.1778
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.41 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.58
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.698
SA Score2.59 (1=easy, 10=hard)
CNS MPO2.54 / 4.0
FormulaC19H20F2N6O
Exact Mass386.1667
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6830
Best Source Rank#500
Hinge Binder Aminopyrazole DAD
InChIKeyYTPDGNAOKPKGPM-UHFFFAOYSA-N
Filter PassYes