BBP-22072 Yellow

Cc1cc(Nc2cc(C3CCN(C)C3)nc(-c3ccc(F)cc3F)n2)n[nH]1
0.543
Platform Score
2D Structure
BBP-22072
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.2
Vina (kcal/mol)
#1367
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1367 of 1,249
Consensus Score0.2407
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 Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.62
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.734
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.75 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7206
Best Source Rank#401
Hinge Binder Aminopyrazole DAD
InChIKeyDJYURLQNVIKVSN-UHFFFAOYSA-N
Filter PassYes