BBP-21997 Yellow

Cc1cc(Nc2cc(N3CCCC3)nc(N(C)c3ccc(F)cc3F)n2)n[nH]1
0.535
Platform Score
2D Structure
BBP-21997
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-7.3
Vina (kcal/mol)
#1109
Docking Rank
1
Hinge Binder
73
TPSA
385
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
Docking Rank#1109 of 1,249
Consensus Score0.2538
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight385.42 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.90
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.694
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC19H21F2N7
Exact Mass385.1827
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7311
Best Source Rank#303
Hinge Binder Aminopyrazole DAD
InChIKeyCQCJBVCQIFLTPN-UHFFFAOYSA-N
Filter PassYes