BBP-21399 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3nn(C)c(C)c3Br)CC2)n1
0.493
Platform Score
2D Structure
BBP-21399
C21H28BrN7 | Exact mass: 457.159
Key Metrics
-6.8
Vina (kcal/mol)
#2467
Docking Rank
1
Hinge Binder
75
TPSA
458
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2467 of 1,249
Consensus Score0.1791
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight458.41 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.35
Fsp30.476
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.595
SA Score2.98 (1=easy, 10=hard)
CNS MPO1.69 / 4.0
FormulaC21H28BrN7
Exact Mass457.159
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6732
Best Source Rank#587
Hinge Binder Aminopyrazole DAD
InChIKeyHNBYLTVCPMIXQO-UHFFFAOYSA-N
Filter PassYes