BBP-19577 Red

Cc1ccc(-c2nc(Nc3cc(C)[nH]n3)cc(C3CCCN(C)C3)n2)c(C)c1
0.427
Platform Score
2D Structure
BBP-19577
C22H28N6 | Exact mass: 376.2375
Key Metrics
-8.0
Vina (kcal/mol)
#98
Docking Rank
1
Hinge Binder
70
TPSA
377
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.96
kcal/mol (molecular docking)
Docking Rank#98 of 1,249
Consensus Score0.3654
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.51 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.34
Fsp30.409
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.709
SA Score3.12 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC22H28N6
Exact Mass376.2375
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6638
Best Source Rank#464
Hinge Binder Aminopyrazole DAD
InChIKeyDNOHSTGFWAUWAW-UHFFFAOYSA-N
Filter PassYes