EcoDrugPlus


Synonyms	Amo-01 BU-4664L Diazepinomicin ECO-4601 TLN-4601
Status
Molecule Category	Free-form
UNII	YPH994Y0RF
EPA CompTox	DTXSID40223539

Synonyms

Amo-01

BU-4664L

Diazepinomicin

ECO-4601

TLN-4601

Status

Molecule Category

Free-form

UNII

YPH994Y0RF

EPA CompTox

DTXSID40223539


InChI Key	SALVHVNECODMJP-GNUCVDFRSA-N
Smiles	CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChI	InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+

InChI Key

SALVHVNECODMJP-GNUCVDFRSA-N

Smiles

CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21

InChI

InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+

Property Name	Value
Molecular Formula	C28H34N2O4
Molecular Weight	462.59
AlogP	6.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	93.03
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H34N2O4

Molecular Weight

462.59

AlogP

6.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

93.03

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

34.0

Resources	Reference
ChEBI	156321
ChEMBL	CHEMBL550961
DrugBank	DB12420
FDA SRS	YPH994Y0RF
PubChem	9868980
SureChEMBL	SCHEMBL1180715
ZINC	ZINC000003938687

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIAZEPINOMICIN

Structure

Physicochemical Descriptors

Cross References