EcoDrugPlus


Synonyms	Tarloxotinib bromide
Status
Molecule Category	Salt-form
UNII	3Y31FJ8K50

Synonyms

Tarloxotinib bromide

Status

Molecule Category

Salt-form

UNII

3Y31FJ8K50


InChI Key	WAKIMVYUBWMMHJ-FXRZFVDSSA-N
Smiles	Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-]
InChI	InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;

InChI Key

WAKIMVYUBWMMHJ-FXRZFVDSSA-N

Smiles

Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-]

InChI

InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;

Property Name	Value
Molecular Formula	C24H24Br2ClN9O3
Molecular Weight	681.78
AlogP	4.6
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	140.76
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C24H24Br2ClN9O3

Molecular Weight

681.78

AlogP

4.6

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

140.76

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

38.0

Resources	Reference
ChEMBL	CHEMBL4297662
FDA SRS	3Y31FJ8K50
PubChem	51038315
SureChEMBL	SCHEMBL11902818

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TARLOXOTINIB BROMIDE

Structure

Physicochemical Descriptors

Cross References