BBP-21633 Red

Cc1cc(Nc2cccc(C3CCN(Cc4cncn4C)CC3)c2)n[nH]1
0.408
Platform Score
2D Structure
BBP-21633
C20H26N6 | Exact mass: 350.2219
Key Metrics
-6.4
Vina (kcal/mol)
#3009
Docking Rank
1
Hinge Binder
62
TPSA
350
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.45
kcal/mol (molecular docking)
Docking Rank#3009 of 1,249
Consensus Score0.1190
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight350.47 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.58
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.738
SA Score2.57 (1=easy, 10=hard)
CNS MPO2.94 / 4.0
FormulaC20H26N6
Exact Mass350.2219
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6303
Best Source Rank#841
Hinge Binder Aminopyrazole DAD
InChIKeyBFUJXIROFIHANY-UHFFFAOYSA-N
Filter PassYes