BBP-21984 Yellow

Cc1cc(Nc2c(F)cnc(C3CCN(c4ncc(F)cc4F)CC3)c2C)n[nH]1
0.499
Platform Score
2D Structure
BBP-21984
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-6.4
Vina (kcal/mol)
#3028
Docking Rank
1
Hinge Binder
70
TPSA
402
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.43
kcal/mol (molecular docking)
Docking Rank#3028 of 1,249
Consensus Score0.1154
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 Weight402.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.36
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.679
SA Score3.04 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7331
Best Source Rank#286
Hinge Binder Aminopyrazole DAD
InChIKeySCEABMHZEGNILX-UHFFFAOYSA-N
Filter PassYes