BBP-02110 Yellow

Cc1cc(Nc2nc(N(C)C)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.445
Platform Score
2D Structure
BBP-02110
C19H22F2N8 | Exact mass: 400.1935
Key Metrics
-6.6
Vina (kcal/mol)
#2892
Docking Rank
1
Hinge Binder
86
TPSA
400
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.57
kcal/mol (molecular docking)
Docking Rank#2892 of 1,249
Consensus Score0.1387
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 Weight400.44 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.64
Fsp30.368
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.653
SA Score3.07 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC19H22F2N8
Exact Mass400.1935
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv15,v18,v23,v33
Best Source Score0.8514
Best Source Rank#269
Hinge Binder Aminopyrazole DAD
InChIKeyMVXQZYQZGQQXDF-UHFFFAOYSA-N
Filter PassYes