BBP-21320 Yellow

Cc1cc(Nc2cc(C3CCN(c4ccc(F)c(F)c4)CC3)n(C)n2)n[nH]1
0.550
Platform Score
2D Structure
BBP-21320
C19H22F2N6 | Exact mass: 372.1874
Key Metrics
-6.7
Vina (kcal/mol)
#2757
Docking Rank
1
Hinge Binder
62
TPSA
372
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2757 of 1,249
Consensus Score0.1546
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 Weight372.42 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.86
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.730
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.71 / 4.0
FormulaC19H22F2N6
Exact Mass372.1874
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6826
Best Source Rank#502
Hinge Binder Aminopyrazole DAD
InChIKeyMYKGQJDCKOQILP-UHFFFAOYSA-N
Filter PassYes