BBP-20516 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(N4CCCCC4)ncc3F)C2)n1
0.483
Platform Score
2D Structure
BBP-20516
C23H29FN8 | Exact mass: 436.2499
Key Metrics
-7.3
Vina (kcal/mol)
#952
Docking Rank
1
Hinge Binder
86
TPSA
437
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.32
kcal/mol (molecular docking)
Docking Rank#952 of 1,249
Consensus Score0.2615
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight436.54 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.08
Fsp30.478
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.623
SA Score3.36 (1=easy, 10=hard)
CNS MPO1.84 / 4.0
FormulaC23H29FN8
Exact Mass436.2499
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCC(C4CCCC(CC5CCCC5)C4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6560
Best Source Rank#608
Hinge Binder Aminopyrazole DAD
InChIKeyMAVNTAQXDHEGOT-UHFFFAOYSA-N
Filter PassYes