BBP-19518 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cccc(F)c3)CC2)n1
0.532
Platform Score
2D Structure
BBP-19518
C22H24FN5O | Exact mass: 393.1965
Key Metrics
-7.1
Vina (kcal/mol)
#1711
Docking Rank
1
Hinge Binder
74
TPSA
393
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.08
kcal/mol (molecular docking)
Docking Rank#1711 of 1,249
Consensus Score0.2227
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 Weight393.47 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.32
Fsp30.318
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.692
SA Score2.55 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC22H24FN5O
Exact Mass393.1965
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6705
Best Source Rank#403
Hinge Binder Aminopyrazole DAD
InChIKeyVWXYRZBLRPRRAE-UHFFFAOYSA-N
Filter PassYes