BBP-18332 Yellow

CCc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCN(C)CC3)n2)c1
0.545
Platform Score
2D Structure
BBP-18332
C23H29N7 | Exact mass: 403.2484
Key Metrics
-7.2
Vina (kcal/mol)
#1349
Docking Rank
1
Hinge Binder
73
TPSA
404
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
Docking Rank#1349 of 1,249
Consensus Score0.2414
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.80
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.652
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv13
Best Source Score0.6264
Best Source Rank#111
Hinge Binder Aminopyrazole DAD
InChIKeyXGZOJVGRGWMQCL-UHFFFAOYSA-N
Filter PassYes