BBP-21301 Green

Cc1cc(Nc2cc(C3CCCN(C(=O)c4ncc(F)cc4F)C3)ccc2F)n[nH]1
0.552
Platform Score
2D Structure
BBP-21301
C21H20F3N5O | Exact mass: 415.162
Key Metrics
-8.7
Vina (kcal/mol)
#34
Docking Rank
1
Hinge Binder
74
TPSA
415
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-8.68
kcal/mol (molecular docking)
Docking Rank#34 of 1,249
Consensus Score0.4841
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight415.42 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.29
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.667
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC21H20F3N5O
Exact Mass415.162
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6861
Best Source Rank#481
Hinge Binder Aminopyrazole DAD
InChIKeyWAYSLSHZMMGTIO-UHFFFAOYSA-N
Filter PassYes