ID: ALA4469887

Max Phase: Preclinical

Molecular Formula: C19H22N4O2S

Molecular Weight: 370.48

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1

Standard InChI:  InChI=1S/C19H22N4O2S/c1-2-3-8-20-9-13-4-6-14(7-5-13)10-21-17(24)15-11-26-19-16(15)18(25)22-12-23-19/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,21,24)(H,22,23,25)

Standard InChI Key:  VHCABTAXAXOQFY-UHFFFAOYSA-N

Associated Targets(non-human)

tRNA (guanine-N(1)-)-methyltransferase 63 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Enterococcus faecalis 29875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Streptococcus pneumoniae 31063 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium smegmatis 8003 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium tuberculosis 203094 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 370.48Molecular Weight (Monoisotopic): 370.1463AlogP: 2.80#Rotatable Bonds: 8
Polar Surface Area: 86.88Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.94CX Basic pKa: 9.33CX LogP: 1.83CX LogD: 0.21
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.53Np Likeness Score: -1.36

References

1. Zhong W, Pasunooti KK, Balamkundu S, Wong YH, Nah Q, Gadi V, Gnanakalai S, Chionh YH, McBee ME, Gopal P, Lim SH, Olivier N, Buurman ET, Dick T, Liu CF, Lescar J, Dedon PC..  (2019)  Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.,  62  (17): [PMID:31442049] [10.1021/acs.jmedchem.9b00582]

Source