BBP-20460 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3cc(Cl)nc(N(C)C)n3)C2)n1
0.433
Platform Score
2D Structure
BBP-20460
C20H25ClN8 | Exact mass: 412.1891
Key Metrics
-6.8
Vina (kcal/mol)
#2419
Docking Rank
1
Hinge Binder
86
TPSA
413
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2419 of 1,249
Consensus Score0.1819
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight412.93 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.67
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.618
SA Score3.45 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC20H25ClN8
Exact Mass412.1891
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6651
Best Source Rank#547
Hinge Binder Aminopyrazole DAD
InChIKeyPXPKPWPWSGWICG-UHFFFAOYSA-N
Filter PassYes