BBP-21452 Yellow

Cc1cc(Nc2cncc(C3CCN(C(=O)c4cc(F)ccc4F)C3)c2)n[nH]1
0.528
Platform Score
2D Structure
BBP-21452
C20H19F2N5O | Exact mass: 383.1558
Key Metrics
-6.8
Vina (kcal/mol)
#2421
Docking Rank
1
Hinge Binder
74
TPSA
383
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2421 of 1,249
Consensus Score0.1819
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight383.40 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP3.77
Fsp30.250
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.719
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC20H19F2N5O
Exact Mass383.1558
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6642
Best Source Rank#646
Hinge Binder Aminopyrazole DAD
InChIKeySBMFZTBVCPZFTJ-UHFFFAOYSA-N
Filter PassYes