BBP-20090 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(Cl)cc3F)C2)n1
0.525
Platform Score
2D Structure
BBP-20090
C19H20ClFN6 | Exact mass: 386.1422
Key Metrics
-7.2
Vina (kcal/mol)
#1380
Docking Rank
1
Hinge Binder
70
TPSA
387
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1380 of 1,249
Consensus Score0.2401
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 Weight386.86 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.35
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.697
SA Score3.30 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC19H20ClFN6
Exact Mass386.1422
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7241
Best Source Rank#55
Hinge Binder Aminopyrazole DAD
InChIKeyCXHZSNPKUITBDL-UHFFFAOYSA-N
Filter PassYes