EcoDrugPlus


Synonyms	AH-23844 FREE BASE Lavoltidine
Status
Molecule Category	UNKNOWN
UNII	X16K5179V5
EPA CompTox	DTXSID0020785

Synonyms

AH-23844 FREE BASE

Lavoltidine

Status

Molecule Category

UNKNOWN

UNII

X16K5179V5

EPA CompTox

DTXSID0020785


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	VTLNPNNUIJHJQB-UHFFFAOYSA-N
Smiles	Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
InChI	InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

InChI Key

VTLNPNNUIJHJQB-UHFFFAOYSA-N

Smiles

Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1

InChI

InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

Property Name	Value
Molecular Formula	C19H29N5O2
Molecular Weight	359.47
AlogP	2.17
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	75.44
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H29N5O2

Molecular Weight

359.47

AlogP

2.17

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

75.44

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
ChEBI	6550
ChEMBL	CHEMBL2110857
DrugBank	DB12884
FDA SRS	X16K5179V5
KEGG	C11805
PubChem	55473
SureChEMBL	SCHEMBL1142
ZINC	ZINC000001532377

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

KEGG

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

LAVOLTIDINE

Structure

Physicochemical Descriptors

Cross References