EcoDrugPlus


Synonyms	J3.348.355D PM-060184 PM060184 Plocabulin Pm 060184 Pm060184
Status
Molecule Category	Free-form
UNII	52Y8L60CR7

Synonyms

J3.348.355D

PM-060184

PM060184

Plocabulin

Pm 060184

Pm060184

Status

Molecule Category

Free-form

UNII

52Y8L60CR7


InChI Key	IEKGSKLKBICCHQ-BDOJOPHNSA-N
Smiles	C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O
InChI	InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1

InChI Key

IEKGSKLKBICCHQ-BDOJOPHNSA-N

Smiles

C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O

InChI

InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1

Property Name	Value
Molecular Formula	C31H45N3O7
Molecular Weight	571.72
AlogP	4.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	146.05
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H45N3O7

Molecular Weight

571.72

AlogP

4.51

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

146.05

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

41.0

Resources	Reference
ChEMBL	CHEMBL4297636
DrugBank	DB13137
FDA SRS	52Y8L60CR7
PDB	3H4
PubChem	57788271
SureChEMBL	SCHEMBL12895639
ZINC	ZINC000098208444

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

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

PLOCABULIN

Structure

Physicochemical Descriptors

Cross References