BBP-19721 Yellow

Cc1cc(Nc2cccc(C3CCOC3)c2)nc(N(C)c2cc(C)[nH]n2)n1
0.542
Platform Score
2D Structure
BBP-19721
C20H24N6O | Exact mass: 364.2012
Key Metrics
-6.9
Vina (kcal/mol)
#2285
Docking Rank
1
Hinge Binder
79
TPSA
364
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2285 of 1,249
Consensus Score0.1907
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 Weight364.45 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.83
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.716
SA Score3.40 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC20H24N6O
Exact Mass364.2012
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC(C4CCCC4)C3)C2)C1
Source Versionsv14
Best Source Score0.6492
Best Source Rank#632
Hinge Binder Aminopyrazole DAD
InChIKeyMDAPDTVJLBOGTF-UHFFFAOYSA-N
Filter PassYes