BBP-20423 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccnc(C4CC4)n3)CC2)n1
0.505
Platform Score
2D Structure
BBP-20423
C23H29N7 | Exact mass: 403.2484
Key Metrics
-6.8
Vina (kcal/mol)
#2471
Docking Rank
1
Hinge Binder
83
TPSA
404
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2471 of 1,249
Consensus Score0.1790
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.53 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.21
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.641
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCCC(C5CC5)C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6699
Best Source Rank#507
Hinge Binder Aminopyrazole DAD
InChIKeyNNRFVIXJOSFXEK-UHFFFAOYSA-N
Filter PassYes