BBP-21374 Red

Cc1cc(Nc2nc(C3CCN(Cc4ccc(N(C)C)nc4)CC3)cc(F)c2C)n[nH]1
0.396
Platform Score
2D Structure
BBP-21374
C23H30FN7 | Exact mass: 423.2547
Key Metrics
-7.0
Vina (kcal/mol)
#1837
Docking Rank
1
Hinge Binder
73
TPSA
424
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
Docking Rank#1837 of 1,249
Consensus Score0.2160
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 Weight423.54 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.14
Fsp30.435
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.621
SA Score2.90 (1=easy, 10=hard)
CNS MPO2.06 / 4.0
FormulaC23H30FN7
Exact Mass423.2547
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v17
Best Source Score0.6760
Best Source Rank#561
Hinge Binder Aminopyrazole DAD
InChIKeyQQCLSBKAYZJYRC-UHFFFAOYSA-N
Filter PassYes