BBP-20987 Yellow

Cc1cc(Nc2cc(C3CCN(c4nc(N(C)C)ncc4Cl)C3)ccc2F)n[nH]1
0.510
Platform Score
2D Structure
BBP-20987
C20H23ClFN7 | Exact mass: 415.1687
Key Metrics
-6.9
Vina (kcal/mol)
#2146
Docking Rank
1
Hinge Binder
73
TPSA
416
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2146 of 1,249
Consensus Score0.1982
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight415.90 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.10
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.30 (1=easy, 10=hard)
CNS MPO2.14 / 4.0
FormulaC20H23ClFN7
Exact Mass415.1687
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7347
Best Source Rank#116
Hinge Binder Aminopyrazole DAD
InChIKeyPLYCIHDHBUVAPU-UHFFFAOYSA-N
Filter PassYes