EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BYPSVXOZIRQBFU-UHFFFAOYSA-N
Smiles	CC(C)C1N=C(O)C(CC(C)(O)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)N3CC(O)CC3C(O)=NC(C)C(O)=N2)C(=O)C(N=C1O)C(O)C(O)=O
InChI	InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)

InChI Key

BYPSVXOZIRQBFU-UHFFFAOYSA-N

Smiles

CC(C)C1N=C(O)C(CC(C)(O)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)N3CC(O)CC3C(O)=NC(C)C(O)=N2)C(=O)C(N=C1O)C(O)C(O)=O

InChI

InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)

Property Name	Value
Molecular Formula	C37H50N8O13S1
Molecular Weight	846.32
AlogP	1.0
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	6.0
Polar Surface Area	349.86
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C37H50N8O13S1

Molecular Weight

846.32

AlogP

1.0

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

6.0

Polar Surface Area

349.86

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	26645-35-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

26645-35-2

NORMAN SUSDAT

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

PHALLACIDIN

Structure

Physicochemical Descriptors

Cross References