EcoDrugPlus


Synonyms	INCB-039110 ADIPATE INCB039110 adipate Itacitinib adipate
Status
Molecule Category	Salt-form
UNII	XZG407XE0Y

Synonyms

INCB-039110 ADIPATE

INCB039110 adipate

Itacitinib adipate

Status

Molecule Category

Salt-form

UNII

XZG407XE0Y


InChI Key	CEGWJIQFBNFMHQ-UHFFFAOYSA-N
Smiles	N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O
InChI	InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

InChI Key

CEGWJIQFBNFMHQ-UHFFFAOYSA-N

Smiles

N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O

InChI

InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C32H33F4N9O5
Molecular Weight	699.67
AlogP	3.6
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	119.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C32H33F4N9O5

Molecular Weight

699.67

AlogP

3.6

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

119.62

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

40.0

Resources	Reference
ChEMBL	CHEMBL3707409
FDA SRS	XZG407XE0Y
PubChem	67390313
SureChEMBL	SCHEMBL2392474

Resources

Reference

ChEMBL

FDA SRS

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ITACITINIB ADIPATE

Structure

Physicochemical Descriptors

Cross References