BBP-19400 Yellow

Cc1cc(Nc2ncc(F)c(N3CCN(Cc4ccc(F)c(F)c4)CC3)n2)n[nH]1
0.529
Platform Score
2D Structure
BBP-19400
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-6.9
Vina (kcal/mol)
#2121
Docking Rank
1
Hinge Binder
73
TPSA
403
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2121 of 1,249
Consensus Score0.1994
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.41 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP2.99
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.682
SA Score2.53 (1=easy, 10=hard)
CNS MPO2.78 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v15
Best Source Score0.6834
Best Source Rank#277
Hinge Binder Aminopyrazole DAD
InChIKeyZKYSKBYGSIIXGT-UHFFFAOYSA-N
Filter PassYes