EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CUSIUFCMSSAJNP-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
InChI	InChI=1S/C37H43ClN4O3/c1-36(2,3)45-35(43)31-11-10-29(21-33(31)44-30-20-26-13-15-39-34(26)40-23-30)42-18-16-41(17-19-42)24-27-12-14-37(4,5)22-32(27)25-6-8-28(38)9-7-25/h6-11,13,15,20-21,23H,12,14,16-19,22,24H2,1-5H3,(H,39,40)

InChI Key

CUSIUFCMSSAJNP-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1

InChI

InChI=1S/C37H43ClN4O3/c1-36(2,3)45-35(43)31-11-10-29(21-33(31)44-30-20-26-13-15-39-34(26)40-23-30)42-18-16-41(17-19-42)24-27-12-14-37(4,5)22-32(27)25-6-8-28(38)9-7-25/h6-11,13,15,20-21,23H,12,14,16-19,22,24H2,1-5H3,(H,39,40)

Property Name	Value
Molecular Formula	C37H43Cl1N4O3
Molecular Weight	626.3
AlogP	8.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	70.69
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C37H43Cl1N4O3

Molecular Weight

626.3

AlogP

8.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

70.69

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	1628047-90-4
NORMAN SUSDAT
PubChem	87054959

Resources

Reference

CAS NUMBER

1628047-90-4

NORMAN SUSDAT

PubChem

87054959

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

TERT-BUTYL 4-[4-[[2-(4-CHLOROPHENYL)-4,4-DIMETHYL-CYCLOHEXEN-1-YL]METHYL]PIPERAZIN-1-YL]-2-(1H-PYRROLO[2,3-B]PYRIDIN-5-YLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References