BBP-19910 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cncs4)CC3)nc(C(C)C)n2)n[nH]1
0.441
Platform Score
2D Structure
BBP-19910
C20H27N7S | Exact mass: 397.2049
Key Metrics
-6.7
Vina (kcal/mol)
#2738
Docking Rank
1
Hinge Binder
83
TPSA
398
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2738 of 1,249
Consensus Score0.1562
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.55 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.21
Fsp30.500
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.648
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC20H27N7S
Exact Mass397.2049
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv14
Best Source Score0.6313
Best Source Rank#842
Hinge Binder Aminopyrazole DAD
InChIKeyDOIDCBDJCNFVHI-UHFFFAOYSA-N
Filter PassYes