EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80649012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80649012


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


InChI Key	KGXYGMKEFDUWNB-UHFFFAOYSA-N
Smiles	CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4
InChI	InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3

InChI Key

KGXYGMKEFDUWNB-UHFFFAOYSA-N

Smiles

CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3

Property Name	Value
Molecular Formula	C25H21Cl1N2O1
Molecular Weight	400.13
AlogP	5.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	48.02
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H21Cl1N2O1

Molecular Weight

400.13

AlogP

5.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

48.02

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	1132922-57-6
NORMAN SUSDAT
PubChem	25195055
ChemSpider	24716929.0

Resources

Reference

CAS NUMBER

1132922-57-6

NORMAN SUSDAT

PubChem

25195055

ChemSpider

24716929.0


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).

{4-AMINO-1-[(4-CHLOROPHENYL)METHYL]-2-METHYL-5-PHENYL-1H-PYRROL-3-YL}(PHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References