BBP-20511 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cccnc4F)CC3)ncc2Cl)n[nH]1
0.512
Platform Score
2D Structure
BBP-20511
C20H22ClFN6 | Exact mass: 400.1579
Key Metrics
-7.1
Vina (kcal/mol)
#1525
Docking Rank
1
Hinge Binder
70
TPSA
401
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.14
kcal/mol (molecular docking)
Docking Rank#1525 of 1,249
Consensus Score0.2327
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 Weight400.89 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.42
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.620
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC20H22ClFN6
Exact Mass400.1579
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6566
Best Source Rank#603
Hinge Binder Aminopyrazole DAD
InChIKeyPTUNVJPUBWYOKA-UHFFFAOYSA-N
Filter PassYes