BBP-19493 Yellow

Cc1cc(N(C)c2nc(N3CCC(Oc4ccc(F)cc4F)CC3)ncc2Cl)n[nH]1
0.508
Platform Score
2D Structure
BBP-19493
C20H21ClF2N6O | Exact mass: 434.1433
Key Metrics
-6.7
Vina (kcal/mol)
#2752
Docking Rank
1
Hinge Binder
70
TPSA
435
MW
1
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2752 of 1,249
Consensus Score0.1549
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 Weight434.88 Da
TPSA70.2 A^2
HBD1
HBA6
SlogP4.25
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.647
SA Score2.97 (1=easy, 10=hard)
CNS MPO2.29 / 4.0
FormulaC20H21ClF2N6O
Exact Mass434.1433
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6734
Best Source Rank#373
Hinge Binder Aminopyrazole DAD
InChIKeyVEABHGANNBNFLJ-UHFFFAOYSA-N
Filter PassYes