EcoDrugPlus


Synonyms	Exel-4888 Xl-888 Xl888
Status
Molecule Category	Free-form
UNII	7M346920EV

Synonyms

Exel-4888

Xl-888

Xl888

Status

Molecule Category

Free-form

UNII

7M346920EV


InChI Key	LHGWWAFKVCIILM-HLRQEUIKSA-N
Smiles	CC[C@@H](C)Nc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O
InChI	InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1

InChI Key

LHGWWAFKVCIILM-HLRQEUIKSA-N

Smiles

CC[C@@H](C)Nc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O

InChI

InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C29H37N5O3
Molecular Weight	503.65
AlogP	4.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	117.42
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C29H37N5O3

Molecular Weight

503.65

AlogP

4.22

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

117.42

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
ChEMBL	CHEMBL4297451
DrugBank	DB12981
FDA SRS	7M346920EV
PDB	99B
SureChEMBL	SCHEMBL2425584
ZINC	ZINC000118868440

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

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

XL-888

Structure

Physicochemical Descriptors

Cross References