EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YP483E75C4
EPA CompTox	DTXSID30175553

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YP483E75C4

EPA CompTox

DTXSID30175553


InChI Key	PMXCMJLOPOFPBT-HNNXBMFYSA-N
Smiles	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChI	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

InChI Key

PMXCMJLOPOFPBT-HNNXBMFYSA-N

Smiles

CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1

InChI

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

Property Name	Value
Molecular Formula	C19H25ClN6O
Molecular Weight	388.18
AlogP	3.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	91.12
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H25ClN6O

Molecular Weight

388.18

AlogP

3.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

91.12

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	212844-53-6
NORMAN SUSDAT
FDA SRS	YP483E75C4
PubChem	456214

Resources

Reference

CAS NUMBER

212844-53-6

NORMAN SUSDAT

FDA SRS

YP483E75C4

PubChem

456214

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

PURVALANOL A

Structure

Physicochemical Descriptors

Cross References