BBP-21870 Yellow

Cc1cc(N(C)c2cc(C3CCN(C)CC3)cc(Nc3cc(C)[nH]n3)n2)c(F)cn1
0.537
Platform Score
2D Structure
BBP-21870
C22H28FN7 | Exact mass: 409.239
Key Metrics
-7.3
Vina (kcal/mol)
#926
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
Docking Rank#926 of 1,249
Consensus Score0.2630
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 InhibitorNon-inhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight409.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.28
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.655
SA Score3.11 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7563
Best Source Rank#108
Hinge Binder Aminopyrazole DAD
InChIKeyLWSMEOFSYAKDDT-UHFFFAOYSA-N
Filter PassYes