EcoDrugPlus


Synonyms	Dersimelagon MT-7117 Mt-7117
Status
Molecule Category	Free-form
UNII	1CWH5SV4G2

Synonyms

Dersimelagon

MT-7117

Mt-7117

Status

Molecule Category

Free-form

UNII

1CWH5SV4G2


InChI Key	MUNWOYRHJPWQNE-GMFUQMJFSA-N
Smiles	COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChI	InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1

InChI Key

MUNWOYRHJPWQNE-GMFUQMJFSA-N

Smiles

COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1

InChI

InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1

Property Name	Value
Molecular Formula	C36H45F4N3O5
Molecular Weight	675.76
AlogP	5.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	82.55
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H45F4N3O5

Molecular Weight

675.76

AlogP

5.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

82.55

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

48.0

Resources	Reference
ChEMBL	CHEMBL4802160
FDA SRS	1CWH5SV4G2

Resources

Reference

ChEMBL

CHEMBL4802160

FDA SRS

1CWH5SV4G2

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

DERSIMELAGON

Structure

Physicochemical Descriptors

Cross References