BBP-21652 Yellow

CN=c1cc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2)cc[nH]1
0.484
Platform Score
2D Structure
BBP-21652
C22H29N7 | Exact mass: 391.2484
Key Metrics
-6.7
Vina (kcal/mol)
#2731
Docking Rank
1
Hinge Binder
85
TPSA
392
MW
3
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2731 of 1,249
Consensus Score0.1572
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: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.52 Da
TPSA85.0 A^2
HBD3
HBA5
SlogP3.40
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.622
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC22H29N7
Exact Mass391.2484
Classification
Scaffold (Murcko)CC1CCCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6257
Best Source Rank#860
Hinge Binder Aminopyrazole DAD
InChIKeySUQZVQQZGYGQIK-UHFFFAOYSA-N
Filter PassYes