BBP-22008 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)c3ncnc(C)c3C)c2)n[nH]1
0.531
Platform Score
2D Structure
BBP-22008
C23H31N7 | Exact mass: 405.2641
Key Metrics
-7.1
Vina (kcal/mol)
#1669
Docking Rank
1
Hinge Binder
73
TPSA
406
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
Docking Rank#1669 of 1,249
Consensus Score0.2255
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight405.55 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.45
Fsp30.435
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score2.97 (1=easy, 10=hard)
CNS MPO2.04 / 4.0
FormulaC23H31N7
Exact Mass405.2641
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7292
Best Source Rank#323
Hinge Binder Aminopyrazole DAD
InChIKeyWBLZWKLOKHNLPR-UHFFFAOYSA-N
Filter PassYes