BBP-22112 Green

Cc1cc(Nc2nc(C3CCN(c4ccc(F)nn4)CC3)cc(F)c2C)n[nH]1
0.491
Platform Score
2D Structure
BBP-22112
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-7.5
Vina (kcal/mol)
#472
Docking Rank
1
Hinge Binder
83
TPSA
385
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.54
kcal/mol (molecular docking)
Docking Rank#472 of 1,249
Consensus Score0.2978
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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
TPSA82.6 A^2
HBD2
HBA6
SlogP3.62
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.714
SA Score3.04 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC19H21F2N7
Exact Mass385.1827
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7157
Best Source Rank#453
Hinge Binder Aminopyrazole DAD
InChIKeyXQLPYHCVHQMOAG-UHFFFAOYSA-N
Filter PassYes