BBP-20285 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ncc(Cl)cc4F)CC3)ncn2)n[nH]1
0.446
Platform Score
2D Structure
BBP-20285
C19H21ClFN7 | Exact mass: 401.1531
Key Metrics
-6.5
Vina (kcal/mol)
#2976
Docking Rank
1
Hinge Binder
83
TPSA
402
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.49
kcal/mol (molecular docking)
Docking Rank#2976 of 1,249
Consensus Score0.1257
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight401.88 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.82
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.676
SA Score2.87 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC19H21ClFN7
Exact Mass401.1531
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15,v17
Best Source Score0.6866
Best Source Rank#348
Hinge Binder Aminopyrazole DAD
InChIKeyAFVZUOKGBYTNIZ-UHFFFAOYSA-N
Filter PassYes