BBP-21987 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2ncc(F)c(C)c2F)n1
0.433
Platform Score
2D Structure
BBP-21987
C18H19F2N7 | Exact mass: 371.167
Key Metrics
-6.7
Vina (kcal/mol)
#2726
Docking Rank
1
Hinge Binder
83
TPSA
371
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.69
kcal/mol (molecular docking)
Docking Rank#2726 of 1,249
Consensus Score0.1577
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight371.40 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.88
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.708
SA Score3.20 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC18H19F2N7
Exact Mass371.167
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7328
Best Source Rank#289
Hinge Binder Aminopyrazole DAD
InChIKeyHFGMNMOADIICJB-UHFFFAOYSA-N
Filter PassYes