BBP-21527 Red

Cc1cc(Nc2cc(C3CCN(Cc4cccc(N(C)C)n4)CC3)ccc2F)n[nH]1
0.427
Platform Score
2D Structure
BBP-21527
C23H29FN6 | Exact mass: 408.2438
Key Metrics
-7.5
Vina (kcal/mol)
#488
Docking Rank
1
Hinge Binder
60
TPSA
409
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.53
kcal/mol (molecular docking)
Docking Rank#488 of 1,249
Consensus Score0.2963
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 Weight408.53 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.44
Fsp30.391
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.631
SA Score2.66 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC23H29FN6
Exact Mass408.2438
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6504
Best Source Rank#730
Hinge Binder Aminopyrazole DAD
InChIKeyPJVOZXGACDAIFE-UHFFFAOYSA-N
Filter PassYes