PNU-159682

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H35NO13
Molecular Weight	641.6192
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]4C[C@@](O)(CC5=C4C(O)=C6C(=O)C7=C(OC)C=CC=C7C(=O)C6=C5O)C(=O)CO

InChI

InChIKey=SLURUCSFDHKXFR-WWMWMSKMSA-N

InChI=1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1

HIDE SMILES / InChI

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
DNA 278 Target ID: CHEMBL2311221 Sources: https://www.ncbi.nlm.nih.gov/pubmed/28068470 \| https://www.ncbi.nlm.nih.gov/pubmed/23154079	Interacts 323

PubMed

Title	Date	PubMed
Formation and antitumor activity of PNU-159682, a major metabolite of nemorubicin in human liver microsomes.	2005 Feb 15	15746066
The interaction of nemorubicin metabolite PNU-159682 with DNA fragments d(CGTACG)(2), d(CGATCG)(2) and d(CGCGCG)(2) shows a strong but reversible binding to G:C base pairs.	2012 Dec 15	23154079
Virtual Cross-Linking of the Active Nemorubicin Metabolite PNU-159682 to Double-Stranded DNA.	2017 Feb 20	28068470
Highly Potent, Anthracycline-based Antibody-Drug Conjugates Generated by Enzymatic, Site-specific Conjugation.	2017 May	28258164

Name

Type

Language

PNU-159682

Code

English

PNU 159682

Code

English

(8S,10S)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(2-HYDROXYACETYL)-1-METHOXY-10-(((1S,3R,4AS,9S,9AR,10AS)-OCTAHYDRO-9-METHOXY-1-METHYL-1H-PYRANO(4',3':4,5)OXAZOLO(2,3-C)(1,4)OXAZIN-3-YL)OXY)-5,12-NAPHTHACENEDIONE

Systematic Name

English

5,12-NAPHTHACENEDIONE, 7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(2-HYDROXYACETYL)-1-METHOXY-10-(((1S,3R,4AS,9S,9AR,10AS)-OCTAHYDRO-9-METHOXY-1-METHYL-1H-PYRANO(4',3':4,5)OXAZOLO(2,3-C)(1,4)OXAZIN-3-YL)OXY)-, (8S,10S)-

Systematic Name

English

Code System Code Type Description

FDA UNII

CQ5A9ZNT7C

Created by admin on Sat Dec 16 18:49:00 GMT 2023 , Edited by admin on Sat Dec 16 18:49:00 GMT 2023

PRIMARY

PUBCHEM

9874188

Created by admin on Sat Dec 16 18:49:00 GMT 2023 , Edited by admin on Sat Dec 16 18:49:00 GMT 2023

PRIMARY

SMS_ID

300000039898

Created by admin on Sat Dec 16 18:49:00 GMT 2023 , Edited by admin on Sat Dec 16 18:49:00 GMT 2023

PRIMARY

CAS

202350-68-3

Created by admin on Sat Dec 16 18:49:00 GMT 2023 , Edited by admin on Sat Dec 16 18:49:00 GMT 2023

PRIMARY

ACTIVE MOIETY


					CQ5A9ZNT7C

PNU-159682