BBP-16276 Yellow

Cc1cc(N2CCN(c3cnc(F)c(Cl)c3)C(C)C2)nc(Nc2cc(C)[nH]n2)n1
0.442
Platform Score
2D Structure
BBP-16276
C19H22ClFN8 | Exact mass: 416.164
Key Metrics
-7.0
Vina (kcal/mol)
#1910
Docking Rank
1
Hinge Binder
86
TPSA
417
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.02
kcal/mol (molecular docking)
Docking Rank#1910 of 1,249
Consensus Score0.2126
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.89 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.46
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.630
SA Score3.40 (1=easy, 10=hard)
CNS MPO2.29 / 4.0
FormulaC19H22ClFN8
Exact Mass416.164
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv10,v12,v14
Best Source Score0.6594
Best Source Rank#2
Hinge Binder Aminopyrazole DAD
InChIKeyCBWPEMAZGVHXJB-UHFFFAOYSA-N
Filter PassYes