ID: ALA4460223

Max Phase: Preclinical

Molecular Formula: C21H26N4O4S

Molecular Weight: 430.53

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1

Standard InChI: InChI=1S/C21H26N4O4S/c1-2-28-9-10-29-8-7-22-11-15-3-5-16(6-4-15)12-23-19(26)17-13-30-21-18(17)20(27)24-14-25-21/h3-6,13-14,22H,2,7-12H2,1H3,(H,23,26)(H,24,25,27)

Standard InChI Key: LHPGGEDEWBMXGE-UHFFFAOYSA-N

Associated Targets(non-human)

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

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Enterococcus faecalis 29875 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Streptococcus pneumoniae 31063 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mycolicibacterium smegmatis 8003 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mycobacterium tuberculosis 203094 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 430.53	Molecular Weight (Monoisotopic): 430.1675	AlogP: 2.06	#Rotatable Bonds: 12
Polar Surface Area: 105.34	Molecular Species: BASE	HBA: 7	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.72	CX Basic pKa: 8.72	CX LogP: 1.02	CX LogD: -0.09
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.38	Np Likeness Score: -1.44

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]