BBP-19617 Yellow

CCc1cc(N(C)c2nc(Nc3cc(C)[nH]n3)ncc2F)c(CC)nc1C
0.438
Platform Score
2D Structure
BBP-19617
C19H24FN7 | Exact mass: 369.2077
Key Metrics
-6.5
Vina (kcal/mol)
#2919
Docking Rank
1
Hinge Binder
83
TPSA
369
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.55
kcal/mol (molecular docking)
Docking Rank#2919 of 1,249
Consensus Score0.1352
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight369.45 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.99
Fsp30.368
Rotatable Bonds6
Rings3 (3 aromatic)
QED0.684
SA Score3.08 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC19H24FN7
Exact Mass369.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6597
Best Source Rank#512
Hinge Binder Aminopyrazole DAD
InChIKeyDZJAZCBRRBRBRQ-UHFFFAOYSA-N
Filter PassYes