BBP-21634 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(C3(C)CCC(=O)N(C)C3)c2C)n[nH]1
0.553
Platform Score
2D Structure
BBP-21634
C24H35N5O | Exact mass: 409.2842
Key Metrics
-7.2
Vina (kcal/mol)
#1362
Docking Rank
1
Hinge Binder
64
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
Docking Rank#1362 of 1,249
Consensus Score0.2409
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight409.58 Da
TPSA64.3 A^2
HBD2
HBA4
SlogP4.09
Fsp30.583
Rotatable Bonds4
Rings4 (2 aromatic)
QED0.798
SA Score3.65 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC24H35N5O
Exact Mass409.2842
Classification
Scaffold (Murcko)CC1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6302
Best Source Rank#842
Hinge Binder Aminopyrazole DAD
InChIKeyVWHXKBZWSILMQH-UHFFFAOYSA-N
Filter PassYes