BBP-12660 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4(F)CN(C)C4)cc3F)ncc2F)n[nH]1
0.507
Platform Score
2D Structure
BBP-12660
C19H19F4N7 | Exact mass: 421.1638
Key Metrics
-6.8
Vina (kcal/mol)
#2589
Docking Rank
1
Hinge Binder
73
TPSA
421
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
Docking Rank#2589 of 1,249
Consensus Score0.1706
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight421.40 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.55
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.614
SA Score3.40 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC19H19F4N7
Exact Mass421.1638
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1
Source Versionsv39
Best Source Score0.8769
Best Source Rank#754
Hinge Binder Aminopyrazole DAD
InChIKeyHNFBAOAJNJUROB-UHFFFAOYSA-N
Filter PassYes