EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80887538

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80887538


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


InChI Key	YWQGBEZVKSQFGW-UHFFFAOYSA-N
Smiles	[Cl-].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC=C(C=C4)C[N+](C)(C)C
InChI	InChI=1/C24H23N3O2.ClH/c1-27(2,3)14-15-8-10-16(11-9-15)26-20-13-12-19(25)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28;/h4-13H,14H2,1-3H3,(H2-,25,26,28,29);1H

InChI Key

YWQGBEZVKSQFGW-UHFFFAOYSA-N

Smiles

[Cl-].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC=C(C=C4)C[N+](C)(C)C

InChI

InChI=1/C24H23N3O2.ClH/c1-27(2,3)14-15-8-10-16(11-9-15)26-20-13-12-19(25)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28;/h4-13H,14H2,1-3H3,(H2-,25,26,28,29);1H

Property Name	Value
Molecular Formula	C24H24N3O2
Molecular Weight	421.16
AlogP	5.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	74.26
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H24N3O2

Molecular Weight

421.16

AlogP

5.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

74.26

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	70210-03-6
NORMAN SUSDAT
PubChem	112385

Resources

Reference

CAS NUMBER

70210-03-6

NORMAN SUSDAT

PubChem

112385


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).

[P-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]BENZYL]TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References