EcoDrugPlus


Synonyms	Abbv-744
Status
Molecule Category	Free-form
UNII	9MX546E2SF
EPA CompTox	DTXSID101022541

Synonyms

Abbv-744

Status

Molecule Category

Free-form

UNII

9MX546E2SF

EPA CompTox

DTXSID101022541


InChI Key	OEDSFMUSNZDJFD-UHFFFAOYSA-N
Smiles	CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChI	InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)

InChI Key

OEDSFMUSNZDJFD-UHFFFAOYSA-N

Smiles

CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1

InChI

InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)

Property Name	Value
Molecular Formula	C28H30FN3O4
Molecular Weight	491.56
AlogP	5.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	96.35
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H30FN3O4

Molecular Weight

491.56

AlogP

5.06

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

96.35

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

36.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Epigenetic regulator Reader Bromodomain	-	3.3-327.5	1.6-520	1-917	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Epigenetic regulator Reader Bromodomain

3.3-327.5

1.6-520

1-917

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	3.3-398.11	1.6-520	1-917	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

3.3-398.11

1.6-520

1-917

Resources	Reference
CAS NUMBER	2138861-99-9
ChEMBL	CHEMBL4297454
FDA SRS	9MX546E2SF
Guide to Pharmacology	10730
PDB	HWV
PubChem	132010322
SureChEMBL	SCHEMBL19463409

Resources

Reference

CAS NUMBER

2138861-99-9

ChEMBL

CHEMBL4297454

FDA SRS

9MX546E2SF

Guide to Pharmacology

PDB

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

ABBV-744

Structure

Physicochemical Descriptors

Pharmacology

Cross References