BBP-19552 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(Cc3ccccc3F)n2)n[nH]1
0.439
Platform Score
2D Structure
BBP-19552
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-7.4
Vina (kcal/mol)
#831
Docking Rank
1
Hinge Binder
70
TPSA
380
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#831 of 1,249
Consensus Score0.2693
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 Weight380.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.79
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.705
SA Score2.68 (1=easy, 10=hard)
CNS MPO2.59 / 4.0
FormulaC21H25FN6
Exact Mass380.2125
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6672
Best Source Rank#438
Hinge Binder Aminopyrazole DAD
InChIKeyLTFPVBBGFSMMIA-UHFFFAOYSA-N
Filter PassYes