BBP-18544 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCC(O)C3)c2)n1
0.433
Platform Score
2D Structure
BBP-18544
C21H24N6O | Exact mass: 376.2012
Key Metrics
-7.0
Vina (kcal/mol)
#2075
Docking Rank
1
Hinge Binder
90
TPSA
376
MW
3
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2075 of 1,249
Consensus Score0.2015
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.46 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.37
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.633
SA Score3.21 (1=easy, 10=hard)
CNS MPO2.24 / 4.0
FormulaC21H24N6O
Exact Mass376.2012
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv13
Best Source Score0.5701
Best Source Rank#375
Hinge Binder Aminopyrazole DAD
InChIKeyUFNHGGHNSSRMLM-UHFFFAOYSA-N
Filter PassYes