EcoDrugPlus


Synonyms	RTI 336 RTI 4229-336 Rti-336
Status
Molecule Category	UNKNOWN
UNII	667440B6Z7

Synonyms

RTI 336

RTI 4229-336

Rti-336

Status

Molecule Category

UNKNOWN

UNII

667440B6Z7


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


InChI Key	AUXUFNHAVGIVDC-DXTSEPBQSA-N
Smiles	Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChI	InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19?,20-,22?,24+/m1/s1

InChI Key

AUXUFNHAVGIVDC-DXTSEPBQSA-N

Smiles

Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1

InChI

InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19?,20-,22?,24+/m1/s1

Property Name	Value
Molecular Formula	C24H25ClN2O
Molecular Weight	392.93
AlogP	6.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	29.27
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H25ClN2O

Molecular Weight

392.93

AlogP

6.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

29.27

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL1186581
FDA SRS	667440B6Z7
PubChem	11524766
SureChEMBL	SCHEMBL14173984

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

RTI-336

Structure

Physicochemical Descriptors

Cross References