BBP-19786 Green

Cc1cc(Nc2cc(C3CCOC3)nc(Cc3ccc(F)cc3C)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-19786
C20H22FN5O | Exact mass: 367.1808
Key Metrics
-7.6
Vina (kcal/mol)
#434
Docking Rank
1
Hinge Binder
76
TPSA
367
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.56
kcal/mol (molecular docking)
Docking Rank#434 of 1,249
Consensus Score0.3012
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 Weight367.43 Da
TPSA75.7 A^2
HBD2
HBA5
SlogP3.79
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.718
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC20H22FN5O
Exact Mass367.1808
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6425
Best Source Rank#702
Hinge Binder Aminopyrazole DAD
InChIKeyTWQOHJQQHIBLFB-UHFFFAOYSA-N
Filter PassYes