BBP-18534 Red

Cc1cc(Nc2nc(-c3ccc(N(C)C)cc3)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.316
Platform Score
2D Structure
BBP-18534
C24H29N9 | Exact mass: 443.2546
Key Metrics
-6.9
Vina (kcal/mol)
#2149
Docking Rank
1
Hinge Binder
89
TPSA
444
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2149 of 1,249
Consensus Score0.1981
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight443.56 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP3.29
Fsp30.333
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.486
SA Score2.74 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC24H29N9
Exact Mass443.2546
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.5742
Best Source Rank#360
Hinge Binder Aminopyrazole DAD
InChIKeyDLVZRYHTTZGGFI-UHFFFAOYSA-N
Filter PassYes