BBP-29353 Red

Cc1cc(Nc2c(C)nc3cnc(C4CCN(Cc5ccccc5)CC4)cn23)n[nH]1
0.378
Platform Score
2D Structure
BBP-29353
C23H27N7 | Exact mass: 401.2328
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
74
TPSA
402
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight401.52 Da
TPSA74.1 A^2
HBD2
HBA6
SlogP4.19
Fsp30.348
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.524
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC23H27N7
Exact Mass401.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC4CCC(CC5CCCC5)C4C3)CC2)CC1
Source Versionsv9
Best Source Score0.4394
Best Source Rank#154
Hinge Binder Aminopyrazole DAD
InChIKeyJLHFXSJHYHKSOH-UHFFFAOYSA-N
Filter PassYes