BBP-18302 Yellow

Cc1cc(Nc2nc(-c3ccc(C)s3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.526
Platform Score
2D Structure
BBP-18302
C22H25N7S | Exact mass: 419.1892
Key Metrics
-7.3
Vina (kcal/mol)
#1034
Docking Rank
1
Hinge Binder
73
TPSA
420
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
Docking Rank#1034 of 1,249
Consensus Score0.2577
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 Weight419.56 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP4.19
Fsp30.318
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.517
SA Score2.68 (1=easy, 10=hard)
CNS MPO2.06 / 4.0
FormulaC22H25N7S
Exact Mass419.1892
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCC4)CC3C2)CC1
Source Versionsv13,v14,v15
Best Source Score0.6372
Best Source Rank#79
Hinge Binder Aminopyrazole DAD
InChIKeyAEJDTRSMXPKQQR-UHFFFAOYSA-N
Filter PassYes