EcoDrugPlus


Synonyms	PD 0332991-0054 PD-0332991-0054 PD-03329910054 PF-00080665-73 PF-0008066573 Palbociclib isethiolate Palbociclib isethionate
Status
Molecule Category	Salt-form
UNII	W1NYL2IRDR
EPA CompTox	DTXSID60231974
Parent Compound:	PALBOCICLIB

Synonyms

PD 0332991-0054

PD-0332991-0054

PD-03329910054

PF-00080665-73

PF-0008066573

Palbociclib isethiolate

Palbociclib isethionate

Status

Molecule Category

Salt-form

UNII

W1NYL2IRDR

EPA CompTox

DTXSID60231974

Parent Compound:

PALBOCICLIB


InChI Key	LYYVFHRFIJKPOV-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=S(=O)(O)CCO
InChI	InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)

InChI Key

LYYVFHRFIJKPOV-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=S(=O)(O)CCO

InChI

InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)

Property Name	Value
Molecular Formula	C26H35N7O6S
Molecular Weight	573.68
AlogP	2.97
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.04
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H35N7O6S

Molecular Weight

573.68

AlogP

2.97

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

105.04

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL2364621
FDA SRS	W1NYL2IRDR
PubChem	11478676
SureChEMBL	SCHEMBL19615412

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

PALBOCICLIB ISETHIONATE

Structure

Physicochemical Descriptors

Cross References