BBP-19561 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccc(C)o3)CC2)n1
0.399
Platform Score
2D Structure
BBP-19561
C21H27N5O | Exact mass: 365.2216
Key Metrics
-7.0
Vina (kcal/mol)
#1889
Docking Rank
1
Hinge Binder
70
TPSA
365
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1889 of 1,249
Consensus Score0.2134
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight365.48 Da
TPSA70.0 A^2
HBD2
HBA5
SlogP4.45
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.699
SA Score2.71 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC21H27N5O
Exact Mass365.2216
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv14,v16
Best Source Score0.6662
Best Source Rank#448
Hinge Binder Aminopyrazole DAD
InChIKeyMOEGETSUDUXBKT-UHFFFAOYSA-N
Filter PassYes