BBP-16535 Yellow

CCc1cc(Nc2cc(Nc3cccc(Cl)c3)nc(N3CCN(C)CC3)n2)n[nH]1
0.439
Platform Score
2D Structure
BBP-16535
C20H25ClN8 | Exact mass: 412.1891
Key Metrics
-7.1
Vina (kcal/mol)
#1566
Docking Rank
1
Hinge Binder
85
TPSA
413
MW
3
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
Docking Rank#1566 of 1,249
Consensus Score0.2304
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight412.93 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP3.65
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.569
SA Score2.64 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC20H25ClN8
Exact Mass412.1891
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv10
Best Source Score0.4864
Best Source Rank#261
Hinge Binder Aminopyrazole DAD
InChIKeyRISOWRZFISICPM-UHFFFAOYSA-N
Filter PassYes