BBP-21540 Red

Cc1cc(Nc2cc(C3CCCN(Cc4cc(F)ccc4F)C3)on2)n[nH]1
0.405
Platform Score
2D Structure
BBP-21540
C19H21F2N5O | Exact mass: 373.1714
Key Metrics
-7.0
Vina (kcal/mol)
#2091
Docking Rank
1
Hinge Binder
70
TPSA
373
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2091 of 1,249
Consensus Score0.2008
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 Weight373.41 Da
TPSA70.0 A^2
HBD2
HBA5
SlogP4.11
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.704
SA Score3.19 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC19H21F2N5O
Exact Mass373.1714
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6478
Best Source Rank#744
Hinge Binder Aminopyrazole DAD
InChIKeyXYULPNCAYBGAIK-UHFFFAOYSA-N
Filter PassYes