5-O-(5-Amino-5-deoxy-beta-D-ribofuranosyl)-6-deoxy-1-6-(4-octylphenylureido)(uracil-1-yl)-beta-D-glycero-L-talo-heptofuranuronic acid Trifluoroacetic Salt

ID: ALA1095320

PubChem CID: 46887156

Max Phase: Preclinical

Molecular Formula: C33H46F3N5O14

Molecular Weight: 679.72

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C31H45N5O12.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)33-30(44)35-20(28(42)43)25(48-29-24(41)21(38)18(15-32)46-29)26-22(39)23(40)27(47-26)36-14-13-19(37)34-31(36)45;3-2(4,5)1(6)7/h9-14,18,20-27,29,38-41H,2-8,15,32H2,1H3,(H,42,43)(H2,33,35,44)(H,34,37,45);(H,6,7)/t18-,20+,21-,22+,23-,24-,25+,26-,27-,29+;/m1./s1

Standard InChI Key: GAWLVTVVNULHNG-DGQVRRLWSA-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: 679.72	Molecular Weight (Monoisotopic): 679.3065	AlogP: -0.88	#Rotatable Bonds: 16
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: 3.45	CX Basic pKa: 8.75	CX LogP: -1.62	CX LogD: -1.64
Aromatic Rings: 2	Heavy Atoms: 48	QED Weighted: 0.10	Np Likeness Score: 0.61

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-1-6-(4-octylphenylureido)(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