EcoDrugPlus


Synonyms	NSC-712783 PT-523 PT523 Talotrexin ammonium
Status
Molecule Category	Salt-form
UNII	686WJT9102
Parent Compound:	TALOTREXIN

Synonyms

NSC-712783

PT-523

PT523

Talotrexin ammonium

Status

Molecule Category

Salt-form

UNII

686WJT9102

Parent Compound:

TALOTREXIN


InChI Key	CURXCENNYPPKOS-FYZYNONXSA-N
Smiles	N.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChI	InChI=1S/C27H27N9O6.H3N/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1H3/t19-;/m0./s1

InChI Key

CURXCENNYPPKOS-FYZYNONXSA-N

Smiles

N.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1

InChI

InChI=1S/C27H27N9O6.H3N/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1H3/t19-;/m0./s1

Property Name	Value
Molecular Formula	C27H30N10O6
Molecular Weight	590.6
AlogP	1.29
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	248.43
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H30N10O6

Molecular Weight

590.6

AlogP

1.29

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

248.43

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL2104985
FDA SRS	686WJT9102
PubChem	9938420

Resources

Reference

ChEMBL

CHEMBL2104985

FDA SRS

686WJT9102

PubChem

9938420

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

TALOTREXIN AMMONIUM

Structure

Physicochemical Descriptors

Cross References