BBP-21403 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnc(C)nc3)CC2)c1
0.529
Platform Score
2D Structure
BBP-21403
C22H28N6 | Exact mass: 376.2375
Key Metrics
-6.9
Vina (kcal/mol)
#2272
Docking Rank
1
Hinge Binder
70
TPSA
377
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2272 of 1,249
Consensus Score0.1915
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
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.51 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.25
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.697
SA Score2.62 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC22H28N6
Exact Mass376.2375
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6729
Best Source Rank#591
Hinge Binder Aminopyrazole DAD
InChIKeyKQKAQWJIZGPHCF-UHFFFAOYSA-N
Filter PassYes