BBP-20162 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(C5CC5)nc(N(C)C)c4)C3)n(C)c2)n[nH]1
0.526
Platform Score
2D Structure
BBP-20162
C23H31N7 | Exact mass: 405.2641
Key Metrics
-6.9
Vina (kcal/mol)
#2180
Docking Rank
1
Hinge Binder
65
TPSA
406
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2180 of 1,249
Consensus Score0.1968
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 Weight405.55 Da
TPSA65.0 A^2
HBD2
HBA6
SlogP4.13
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.645
SA Score3.71 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC23H31N7
Exact Mass405.2641
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.7067
Best Source Rank#179
Hinge Binder Aminopyrazole DAD
InChIKeyMRJXMUHDYRWGKF-UHFFFAOYSA-N
Filter PassYes