BBP-20485 Yellow

Cc1cc(Nc2c(C)c(C3CCN(Cc4cnc(C)c(F)c4)CC3)nn2C)n[nH]1
0.515
Platform Score
2D Structure
BBP-20485
C21H28FN7 | Exact mass: 397.239
Key Metrics
-6.3
Vina (kcal/mol)
#3076
Docking Rank
1
Hinge Binder
75
TPSA
398
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.35
kcal/mol (molecular docking)
Docking Rank#3076 of 1,249
Consensus Score0.1028
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.73
Fsp30.476
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.686
SA Score3.02 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC21H28FN7
Exact Mass397.239
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6605
Best Source Rank#574
Hinge Binder Aminopyrazole DAD
InChIKeyNRNFYTHFWJSOMA-UHFFFAOYSA-N
Filter PassYes