4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-N-(1-METHYL-5-(1-METHYL-5-(3-(METHYLAMINO)-3-OXOPROPYLCARBAMOYL)-1H-PYRROL-3-YLCARBAMOYL)-1H-PYRROL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	BIFAMVWTDMRLEV-UHFFFAOYSA-N
Smiles	CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cn1C
InChI	InChI=1S/C28H36N8O6/c1-29-25(37)5-6-30-26(38)22-7-17(10-33(22)2)31-27(39)23-8-18(11-34(23)3)32-28(40)24-9-19(12-35(24)4)36(13-20-15-41-20)14-21-16-42-21/h7-12,20-21H,5-6,13-16H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H36N8O6
Molecular Weight	580.64
AlogP	0.28
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	159.48
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	42.0

Assay Description	Organism	Bioactivity
Induction of erythroid differentiation in Homo sapiens (human) K562 cells assessed as benzidine-positive cells at IC50 after 6 days	Homo sapiens	15.0 %
Induction of erythroid differentiation in Homo sapiens (human) K562 cells assessed as benzidine-positive cells at IC50 after 4 days	Homo sapiens	12.0 %
Ratio of distamycin-A IC50 to compound IC50 for Mus musculus (mouse) L1210 cells	Mus musculus	4.0
Cytotoxicity against Homo sapiens (human) K562 cells after 72 hr	Homo sapiens	25000.0 nM
Cytotoxicity against Mus musculus (mouse) L1210 cells after 72 hr	Mus musculus	38000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2261927
PubChem	76319399

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).