PLINABULIN


Synonyms	NPI-2358 Plinabulin
Status
Molecule Category	Free-form
UNII	986FY7F8XR

Structure


InChI Key	UNRCMCRRFYFGFX-TYPNBTCFSA-N
Smiles	CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChI	InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20N4O2
Molecular Weight	336.4
AlogP	0.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.4
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Pharmacology

Mechanism of Action	Action	Reference
Tubulin inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9	-	530	-	-	-
Structural protein	-	-	-	-	18.34-27.85

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	3.3-530	-	-	1.03-88.69
Sus scrofa	-	-	-	-	13.52

Target Conservation


Protein: Tubulin Description: Tubulin beta-4A chain Organism : Homo sapiens P04350 ENSG00000104833






Protein: Tubulin Description: Tubulin beta chain Organism : Homo sapiens P07437 ENSG00000196230










Protein: Tubulin Description: Tubulin alpha-3C chain Organism : Homo sapiens P0DPH7 ENSG00000198033












Protein: Tubulin Description: Tubulin alpha-1B chain Organism : Homo sapiens P68363 ENSG00000123416










Protein: Tubulin Description: Tubulin alpha-4A chain Organism : Homo sapiens P68366 ENSG00000127824










Protein: Tubulin Description: Tubulin beta-4B chain Organism : Homo sapiens P68371 ENSG00000188229














Protein: Tubulin Description: Tubulin beta-3 chain Organism : Homo sapiens Q13509 ENSG00000258947











Protein: Tubulin Description: Tubulin beta-2A chain Organism : Homo sapiens Q13885 ENSG00000137267











Protein: Tubulin Description: Tubulin beta-8 chain Organism : Homo sapiens Q3ZCM7 ENSG00000261456



Protein: Tubulin Description: Tubulin alpha-3E chain Organism : Homo sapiens Q6PEY2 ENSG00000152086











Protein: Tubulin Description: Tubulin alpha-1A chain Organism : Homo sapiens Q71U36 ENSG00000167552










Protein: Tubulin Description: Tubulin alpha-1C chain Organism : Homo sapiens Q9BQE3 ENSG00000167553










Protein: Tubulin Description: Tubulin beta-6 chain Organism : Homo sapiens Q9BUF5 ENSG00000176014











Protein: Tubulin Description: Tubulin beta-2B chain Organism : Homo sapiens Q9BVA1 ENSG00000137285













Protein: Tubulin Description: Tubulin beta-1 chain Organism : Homo sapiens Q9H4B7 ENSG00000101162

Cross References

Resources	Reference
ChEMBL	CHEMBL1096380
DrugBank	DB05992
FDA SRS	986FY7F8XR
PDB	PN6
PubChem	9949641
SureChEMBL	SCHEMBL79095
ZINC	ZINC000003819466

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