BBP-22104 Yellow

Cc1cc(Nc2cc(C3CCN(c4ccnc(N(C)C)c4F)C3)cc(F)c2F)n[nH]1
0.511
Platform Score
2D Structure
BBP-22104
C21H23F3N6 | Exact mass: 416.1936
Key Metrics
-7.1
Vina (kcal/mol)
#1645
Docking Rank
1
Hinge Binder
60
TPSA
416
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1645 of 1,249
Consensus Score0.2267
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 Weight416.45 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.33
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.648
SA Score3.46 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC21H23F3N6
Exact Mass416.1936
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7169
Best Source Rank#443
Hinge Binder Aminopyrazole DAD
InChIKeyWQESTHXZFAQQQN-UHFFFAOYSA-N
Filter PassYes