BBP-20657 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3ccc(C(C)(C)O)nc3)C2)n1
0.402
Platform Score
2D Structure
BBP-20657
C23H30N6O | Exact mass: 406.2481
Key Metrics
-6.7
Vina (kcal/mol)
#2728
Docking Rank
1
Hinge Binder
90
TPSA
407
MW
3
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2728 of 1,249
Consensus Score0.1575
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight406.53 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP4.17
Fsp30.435
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.589
SA Score3.37 (1=easy, 10=hard)
CNS MPO1.62 / 4.0
FormulaC23H30N6O
Exact Mass406.2481
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6230
Best Source Rank#766
Hinge Binder Aminopyrazole DAD
InChIKeyNMYPWXKSOOZGTQ-UHFFFAOYSA-N
Filter PassYes