BBP-19612 Yellow

Cc1cc(Nc2cc(C3CC3)nn3cc(C(=O)N4CCN(C)CC4)cc23)n[nH]1
0.523
Platform Score
2D Structure
BBP-19612
C20H25N7O | Exact mass: 379.2121
Key Metrics
-7.0
Vina (kcal/mol)
#1825
Docking Rank
1
Hinge Binder
82
TPSA
379
MW
2
HBD
2.4
SlogP
Display Controls
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PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
Docking Rank#1825 of 1,249
Consensus Score0.2164
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight379.47 Da
TPSA81.6 A^2
HBD2
HBA6
SlogP2.37
Fsp30.450
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.727
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.84 / 4.0
FormulaC20H25N7O
Exact Mass379.2121
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CC2CC(C3CC3)CC(CC3CCCC3)C2C1
Source Versionsv14
Best Source Score0.6603
Best Source Rank#505
Hinge Binder Aminopyrazole DAD
InChIKeyLEZMHYKGFPIANS-UHFFFAOYSA-N
Filter PassYes