EcoDrugPlus


Synonyms	(124I)-CLR1404 124I-CLR1404 CLR-1404 I-124 I-124-CLR1404 I-124-clr1404 Nm-404 i-124
Status
Molecule Category	UNKNOWN
UNII	08W354EC17

Synonyms

(124I)-CLR1404

124I-CLR1404

CLR-1404 I-124

I-124-CLR1404

I-124-clr1404

Nm-404 i-124

Status

Molecule Category

UNKNOWN

UNII

08W354EC17


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


InChI Key	ZOAIEFWMQLYMTF-PEHXSSJGSA-N
Smiles	C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1
InChI	InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3

InChI Key

ZOAIEFWMQLYMTF-PEHXSSJGSA-N

Smiles

C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1

InChI

InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3

Property Name	Value
Molecular Formula	C29H53INO4P
Molecular Weight	634.63
AlogP	8.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	24.0
Polar Surface Area	58.59
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H53INO4P

Molecular Weight

634.63

AlogP

8.28

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

24.0

Polar Surface Area

58.59

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL4297390
FDA SRS	08W354EC17
PubChem	11570943

Resources

Reference

ChEMBL

CHEMBL4297390

FDA SRS

08W354EC17

PubChem

11570943


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).

NM-404 I-124

Structure

Physicochemical Descriptors

Cross References