Structure

InChI Key LTXREWYXXSTFRX-QGZVFWFLSA-N
Smile CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChI
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N8O2
Molecular Weight 472.55
AlogP 1.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 116.86
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Dipeptidyl peptidase IV inhibitor DailyMed
Primary Target
dipeptidyl peptidase 4

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Respiratory Tract Diseases 3 D012140 ClinicalTrials
Hypertension 1 D006973 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Schizophrenia 1 D012559 ClinicalTrials
Esophageal Neoplasms 1 D004938 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials

Related Entries

Scaffolds

Mixture
Mixture
Mixture

Side Effects from Label

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
12.7
General disorders and administration site conditions
8.03
Investigations
7.93
Skin and subcutaneous tissue disorders
7.77
Nervous system disorders
7.1
Respiratory, thoracic and mediastinal disorders
6.48
Cardiac disorders
5.92
Metabolism and nutrition disorders
5.54
Vascular disorders
5.43
Musculoskeletal and connective tissue disorders
4.34
Immune system disorders
4.1
Infections and infestations
3.98
Renal and urinary disorders
3.66
Injury, poisoning and procedural complications
3.06
Endocrine disorders
2.97
Psychiatric disorders
2.9
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.46

Cross References

Resources Reference
CAS NUMBER 668270-12-0
ChEBI 68610
ChEMBL CHEMBL237500
DrugBank DB08882
DrugCentral 4175
FDA SRS 3X29ZEJ4R2
Guide to Pharmacology 6318
PDB 356
PubChem 10096344
SureChEMBL SCHEMBL160188
ZINC ZINC000003820029