BBP-21304 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cc(C)n(C)n3)CC2)n1
0.541
Platform Score
2D Structure
BBP-21304
C21H29N7 | Exact mass: 379.2484
Key Metrics
-6.8
Vina (kcal/mol)
#2453
Docking Rank
1
Hinge Binder
75
TPSA
380
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2453 of 1,249
Consensus Score0.1801
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 Weight379.51 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.59
Fsp30.476
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.709
SA Score2.85 (1=easy, 10=hard)
CNS MPO2.63 / 4.0
FormulaC21H29N7
Exact Mass379.2484
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16,v17
Best Source Score0.6855
Best Source Rank#484
Hinge Binder Aminopyrazole DAD
InChIKeyOQRFKJWSNXVGRE-UHFFFAOYSA-N
Filter PassYes