EcoDrugPlus


Synonyms	M-3814 M3814 MSC 2490484A MSC-2490484A MSC2490484A Msc2490484a Nedisertib Peposertib
Status
Molecule Category	Free-form
UNII	GN429E725A

Synonyms

M-3814

M3814

MSC 2490484A

MSC-2490484A

MSC2490484A

Msc2490484a

Nedisertib

Peposertib

Status

Molecule Category

Free-form

UNII

GN429E725A


InChI Key	MOWXJLUYGFNTAL-DEOSSOPVSA-N
Smiles	COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChI	InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1

InChI Key

MOWXJLUYGFNTAL-DEOSSOPVSA-N

Smiles

COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1

InChI

InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1

Property Name	Value
Molecular Formula	C24H21ClFN5O3
Molecular Weight	481.92
AlogP	3.81
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	93.49
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H21ClFN5O3

Molecular Weight

481.92

AlogP

3.81

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

93.49

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL4297629
DrugBank	DB16252
FDA SRS	GN429E725A
Guide to Pharmacology	9766
SureChEMBL	SCHEMBL16235559

Resources

Reference

ChEMBL

CHEMBL4297629

DrugBank

DB16252

FDA SRS

GN429E725A

Guide to Pharmacology

9766

SureChEMBL

SCHEMBL16235559

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

NEDISERTIB

Structure

Physicochemical Descriptors

Cross References