Structure

InChI Key ZCDDBUOENGJMLV-QRPNPIFTSA-N
Smile CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl
InChI
InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21ClN6O4
Molecular Weight 360.8
AlogP -0.8
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 151.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human herpesvirus 1 DNA polymerase inhibitor FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cytomegalovirus Infections 3 D003586 ClinicalTrials
Psychotic Disorders 2 D011618 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials
Uveitis, Anterior 2 D014606 ClinicalTrials
HIV Infections 1 D015658 ClinicalTrials
Herpes Simplex 1 D006561 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
17.94
General disorders and administration site conditions
11.74
Psychiatric disorders
10.34
Injury, poisoning and procedural complications
8.75
Skin and subcutaneous tissue disorders
6.65
Gastrointestinal disorders
6.08
Renal and urinary disorders
4.68
Infections and infestations
4.02
Immune system disorders
3.37
Vascular disorders
3.14
Investigations
2.93
Respiratory, thoracic and mediastinal disorders
2.79
Blood and lymphatic system disorders
2.75
Musculoskeletal and connective tissue disorders
2.71
Metabolism and nutrition disorders
2.41
Cardiac disorders
2.05

Cross References

Resources Reference
ChEBI 9919
ChEMBL CHEMBL1201110
EPA CompTox DTXSID2044210
FDA SRS G447S0T1VC
Guide to Pharmacology 4824
KEGG C07184
PubChem 135398741
SureChEMBL SCHEMBL40830
ZINC ZINC01530713