BBP-20400 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3ccnc(N(C)C)c3)C2)n1
0.497
Platform Score
2D Structure
BBP-20400
C22H29N7 | Exact mass: 391.2484
Key Metrics
-6.5
Vina (kcal/mol)
#2979
Docking Rank
1
Hinge Binder
73
TPSA
392
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.48
kcal/mol (molecular docking)
Docking Rank#2979 of 1,249
Consensus Score0.1247
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 Weight391.52 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.01
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.685
SA Score3.33 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC22H29N7
Exact Mass391.2484
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6721
Best Source Rank#482
Hinge Binder Aminopyrazole DAD
InChIKeyJQLQTKWEQLGZDK-UHFFFAOYSA-N
Filter PassYes