CTT-1057


Synonyms	CTT1057 Ctt-1057 Ctt1057
Status
Molecule Category	UNKNOWN
UNII	QMH3V8VSPB


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

Structure


InChI Key	IZLOSIXADNUSCM-ACRUOGEOSA-N
Smiles	O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChI	InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H40FN4O14P
Molecular Weight	706.61
AlogP	0.84
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	25.0
Polar Surface Area	295.06
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	48.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method	Homo sapiens	400.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3427435
DrugBank	DB14965
FDA SRS	QMH3V8VSPB
PDB	T57
PubChem	73386645
SureChEMBL	SCHEMBL16083688
ZINC	ZINC000098209433

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).