BBP-21023 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cn(C)cn4)CC3)cc(F)c2F)n[nH]1
0.551
Platform Score
2D Structure
BBP-21023
C20H24F2N6 | Exact mass: 386.2031
Key Metrics
-7.1
Vina (kcal/mol)
#1776
Docking Rank
1
Hinge Binder
62
TPSA
386
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.06
kcal/mol (molecular docking)
Docking Rank#1776 of 1,249
Consensus Score0.2190
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 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.45 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.85
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.699
SA Score2.87 (1=easy, 10=hard)
CNS MPO2.61 / 4.0
FormulaC20H24F2N6
Exact Mass386.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.7300
Best Source Rank#155
Hinge Binder Aminopyrazole DAD
InChIKeyBUVJBYLRLDDWQV-UHFFFAOYSA-N
Filter PassYes