BBP-19727 Yellow

Cc1cc(Nc2cc(C3CCOC3)nc(Cc3cc(F)cc(F)c3)n2)n[nH]1
0.508
Platform Score
2D Structure
BBP-19727
C19H19F2N5O | Exact mass: 371.1558
Key Metrics
-7.4
Vina (kcal/mol)
#739
Docking Rank
1
Hinge Binder
76
TPSA
371
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.41
kcal/mol (molecular docking)
Docking Rank#739 of 1,249
Consensus Score0.2760
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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 Weight371.39 Da
TPSA75.7 A^2
HBD2
HBA5
SlogP3.62
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.716
SA Score3.32 (1=easy, 10=hard)
CNS MPO2.66 / 4.0
FormulaC19H19F2N5O
Exact Mass371.1558
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6486
Best Source Rank#639
Hinge Binder Aminopyrazole DAD
InChIKeyCSAMPLFZMVXJIP-UHFFFAOYSA-N
Filter PassYes