BBP-20505 Yellow

Cc1cc(Nc2cc(C3CCCCO3)nc(-c3ccc(F)cc3F)n2)n[nH]1
0.501
Platform Score
2D Structure
BBP-20505
C19H19F2N5O | Exact mass: 371.1558
Key Metrics
-7.2
Vina (kcal/mol)
#1466
Docking Rank
1
Hinge Binder
76
TPSA
371
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1466 of 1,249
Consensus Score0.2358
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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
SlogP4.44
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.709
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC19H19F2N5O
Exact Mass371.1558
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6577
Best Source Rank#597
Hinge Binder Aminopyrazole DAD
InChIKeyOKPKBRPWEFLXGP-UHFFFAOYSA-N
Filter PassYes