5-O-(5-Amino-5-deoxy-beta-D-ribofuranosyl)-6-deoxy-6-dodecylureido-1-(uracil-1-yl)-beta-D-glycero-L-talo-heptofuranuronic acid Trifluoroacetic Salt

ID: ALA1095319

PubChem CID: 46223835

Max Phase: Preclinical

Molecular Formula: C31H50F3N5O14

Molecular Weight: 659.73

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCNC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C29H49N5O12.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-13-31-28(42)33-18(26(40)41)23(46-27-22(39)19(36)16(15-30)44-27)24-20(37)21(38)25(45-24)34-14-12-17(35)32-29(34)43;3-2(4,5)1(6)7/h12,14,16,18-25,27,36-39H,2-11,13,15,30H2,1H3,(H,40,41)(H2,31,33,42)(H,32,35,43);(H,6,7)/t16-,18+,19-,20+,21-,22-,23+,24+,25-,27+;/m1./s1

Standard InChI Key: FUWSIMQOBCRNEE-FVTKPOIFSA-N

Molfile:

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M  END

Associated Targets(non-human)

mraY Phospho-N-acetylmuramoyl-pentapeptide-transferase (67 Activities)

Discover Target: mraY

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

Staphylococcus aureus (210822 Activities)

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

Enterococcus faecalis (29875 Activities)

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

Enterococcus faecium (13803 Activities)

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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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 659.73	Molecular Weight (Monoisotopic): 659.3378	AlogP: -1.38	#Rotatable Bonds: 19
Polar Surface Area: 267.92	Molecular Species: ZWITTERION	HBA: 13	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.55	CX Basic pKa: 8.75	CX LogP: -2.38	CX LogD: -2.40
Aromatic Rings: 1	Heavy Atoms: 46	QED Weighted: 0.08	Np Likeness Score: 0.72

References

1. Ii K, Ichikawa S, Al-Dabbagh B, Bouhss A, Matsuda A.. (2010) Function-oriented synthesis of simplified caprazamycins: discovery of oxazolidine-containing uridine derivatives as antibacterial agents against drug-resistant bacteria., 53 (9): [PMID:20405928] [10.1021/jm100243n]

5-O-(5-Amino-5-deoxy-beta-D-ribofuranosyl)-6-deoxy-6-dodecylureido-1-(uracil-1-yl)-beta-D-glycero-L-talo-heptofuranuronic acid Trifluoroacetic Salt

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source