BBP-17282 Yellow

Cc1nc(C)c(N2CCN(C)CC2)cc1-c1ccnc(Nc2cc(C3CC3)[nH]n2)c1
0.539
Platform Score
2D Structure
BBP-17282
C23H29N7 | Exact mass: 403.2484
Key Metrics
-6.8
Vina (kcal/mol)
#2585
Docking Rank
1
Hinge Binder
73
TPSA
404
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
Docking Rank#2585 of 1,249
Consensus Score0.1709
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.86
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.674
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv12,v13,v14
Best Source Score0.6462
Best Source Rank#10
Hinge Binder Aminopyrazole DAD
InChIKeyOWFAHYBGABHFIU-UHFFFAOYSA-N
Filter PassYes