BBP-20527 Yellow

Cc1cc(Nc2cc(N3CCN(Cc4ccc(F)c(F)c4)CC3)ncn2)n[nH]1
0.537
Platform Score
2D Structure
BBP-20527
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-6.8
Vina (kcal/mol)
#2604
Docking Rank
1
Hinge Binder
73
TPSA
385
MW
2
HBD
2.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
Docking Rank#2604 of 1,249
Consensus Score0.1700
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 Weight385.42 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP2.85
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.704
SA Score2.47 (1=easy, 10=hard)
CNS MPO2.91 / 4.0
FormulaC19H21F2N7
Exact Mass385.1827
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6535
Best Source Rank#620
Hinge Binder Aminopyrazole DAD
InChIKeySJDNTTLOZRRCMP-UHFFFAOYSA-N
Filter PassYes