BBP-19206 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4cc(F)c(F)cn4)CC3)n2)n[nH]1
0.511
Platform Score
2D Structure
BBP-19206
C19H20ClF2N7 | Exact mass: 419.1437
Key Metrics
-6.6
Vina (kcal/mol)
#2869
Docking Rank
1
Hinge Binder
74
TPSA
420
MW
1
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.59
kcal/mol (molecular docking)
Docking Rank#2869 of 1,249
Consensus Score0.1427
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight419.87 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP3.99
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.689
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.49 / 4.0
FormulaC19H20ClF2N7
Exact Mass419.1437
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v15
Best Source Score0.7105
Best Source Rank#71
Hinge Binder Aminopyrazole DAD
InChIKeyPBSCVBYYTLYLCQ-UHFFFAOYSA-N
Filter PassYes