EcoDrugPlus


Synonyms	A-93431.1 ABT-431 Adrogolide HCl
Molecule Category	Salt-form
UNII	69MG3OZA0H
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

A-93431.1

ABT-431

Adrogolide HCl

Molecule Category

Salt-form

UNII

69MG3OZA0H

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	NPEZSCRKHFTLPE-MYXGOWFTSA-N
Smiles	Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(OC(=O)C)c(OC(=O)C)cc34)NCc2s1
InChI	InChI=1S/C22H25NO4S.ClH/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18;/h8-10,18,22-23H,4-7,11H2,1-3H3;1H/t18-,22+;/m1./s1

InChI Key

NPEZSCRKHFTLPE-MYXGOWFTSA-N

Smiles

Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(OC(=O)C)c(OC(=O)C)cc34)NCc2s1

InChI

InChI=1S/C22H25NO4S.ClH/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18;/h8-10,18,22-23H,4-7,11H2,1-3H3;1H/t18-,22+;/m1./s1

Property Name	Value
Molecular Formula	C22H26ClNO4S
Molecular Weight	435.96
AlogP	3.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	92.87
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26ClNO4S

Molecular Weight

435.96

AlogP

3.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

92.87

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL2146092
FDA SRS	69MG3OZA0H
PubChem	10884607
SureChEMBL	SCHEMBL1229151

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

ADROGOLIDE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References