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N-(4-((4-aminopiperidin-1-yl)methyl)benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

ID: ALA2431997

Chembl Id: CHEMBL2431997

PubChem CID: 71724899

Max Phase: Preclinical

Molecular Formula: C20H23N5O2S

Molecular Weight: 397.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1

Standard InChI:  InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)

Standard InChI Key:  ONQHIHGODGGUGU-UHFFFAOYSA-N

Associated Targets(Human)

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
trmD tRNA (guanine-N(1)-)-methyltransferase (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
trmD tRNA (guanine-N(1)-)-methyltransferase (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
trmD tRNA (guanine-N(1)-)-methyltransferase (10 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: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 397.50Molecular Weight (Monoisotopic): 397.1572AlogP: 1.84#Rotatable Bonds: 5
Polar Surface Area: 104.11Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.53CX Basic pKa: 10.24CX LogP: -0.03CX LogD: -2.19
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.61Np Likeness Score: -1.59

References

1. Hill PJ, Abibi A, Albert R, Andrews B, Gagnon MM, Gao N, Grebe T, Hajec LI, Huang J, Livchak S, Lahiri SD, McKinney DC, Thresher J, Wang H, Olivier N, Buurman ET..  (2013)  Selective inhibitors of bacterial t-RNA-(N(1)G37) methyltransferase (TrmD) that demonstrate novel ordering of the lid domain.,  56  (18): [PMID:23981144] [10.1021/jm400718n]
2. 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