EcoDrugPlus


Synonyms	SPH3127 Sph-3127 Sph3127
Status
Molecule Category	Free-form
UNII	C2M78A9V6Z

Synonyms

SPH3127

Sph-3127

Sph3127

Status

Molecule Category

Free-form

UNII

C2M78A9V6Z


InChI Key	GRTDDIZIUSADLD-CRAIPNDOSA-N
Smiles	COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
InChI	InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1

InChI Key

GRTDDIZIUSADLD-CRAIPNDOSA-N

Smiles

COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21

InChI

InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1

Property Name	Value
Molecular Formula	C22H32N6O4
Molecular Weight	444.54
AlogP	1.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	110.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H32N6O4

Molecular Weight

444.54

AlogP

1.53

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

110.61

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL4110551
FDA SRS	C2M78A9V6Z
SureChEMBL	SCHEMBL16471589

Resources

Reference

ChEMBL

CHEMBL4110551

FDA SRS

C2M78A9V6Z

SureChEMBL

SCHEMBL16471589

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

SPH-3127

Structure

Physicochemical Descriptors

Cross References