BBP-20619 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1
0.435
Platform Score
2D Structure
BBP-20619
C24H29N5O2 | Exact mass: 419.2321
Key Metrics
-7.2
Vina (kcal/mol)
#1260
Docking Rank
1
Hinge Binder
75
TPSA
420
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
Docking Rank#1260 of 1,249
Consensus Score0.2456
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 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight419.53 Da
TPSA75.3 A^2
HBD2
HBA6
SlogP4.32
Fsp30.417
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.642
SA Score2.68 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC24H29N5O2
Exact Mass419.2321
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCC5CCCCC5C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6348
Best Source Rank#723
Hinge Binder Aminopyrazole DAD
InChIKeyHAMYQHQZYUIRHE-UHFFFAOYSA-N
Filter PassYes