BBP-21453 Yellow

Cc1cc(N2CCN(c3nc(Nc4cc(C)[nH]n4)ccc3F)CC2)cc(C(F)(F)F)n1
0.510
Platform Score
2D Structure
BBP-21453
C20H21F4N7 | Exact mass: 435.1795
Key Metrics
-7.1
Vina (kcal/mol)
#1720
Docking Rank
1
Hinge Binder
73
TPSA
435
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.08
kcal/mol (molecular docking)
Docking Rank#1720 of 1,249
Consensus Score0.2223
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 Weight435.43 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.04
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.603
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC20H21F4N7
Exact Mass435.1795
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6642
Best Source Rank#647
Hinge Binder Aminopyrazole DAD
InChIKeyZKXFXLQZUXCRKK-UHFFFAOYSA-N
Filter PassYes