BBP-18451 Red

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(F)cc3)n2)n[nH]1
0.402
Platform Score
2D Structure
BBP-18451
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-6.7
Vina (kcal/mol)
#2667
Docking Rank
1
Hinge Binder
73
TPSA
367
MW
2
HBD
2.8
SlogP
Display Controls
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PLK4 Docking Result
-6.72
kcal/mol (molecular docking)
Docking Rank#2667 of 1,249
Consensus Score0.1639
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
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight367.43 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP2.81
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.739
SA Score2.42 (1=easy, 10=hard)
CNS MPO3.04 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv13,v15
Best Source Score0.5898
Best Source Rank#259
Hinge Binder Aminopyrazole DAD
InChIKeyVXBAORVAJISYTA-UHFFFAOYSA-N
Filter PassYes