2-Fluoro-3-O-descladinosyl-3-oxo-6-O-methylerythromycin A 9-O-[3-(3'-N-methylcarbomoyl-1'-cyclopropyl-1',4'-dihydro-4'-oxo-quinol-6'-yl)-2-propargyl]oxime-11,12-cyclic carbonate

ID: ALA4557944

PubChem CID: 155554802

Max Phase: Preclinical

Molecular Formula: C48H65FN4O13

Molecular Weight: 925.06

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(=O)NC)cn3C2CC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI: InChI=1S/C48H65FN4O13/c1-13-35-48(8)41(65-45(59)66-48)27(4)36(51-61-20-14-15-29-16-19-33-31(22-29)37(54)32(42(57)50-9)24-53(33)30-17-18-30)25(2)23-46(6,60-12)40(28(5)39(56)47(7,49)44(58)63-35)64-43-38(55)34(52(10)11)21-26(3)62-43/h16,19,22,24-28,30,34-35,38,40-41,43,55H,13,17-18,20-21,23H2,1-12H3,(H,50,57)/b51-36+/t25-,26-,27+,28+,34+,35-,38-,40-,41-,43+,46-,47+,48-/m1/s1

Standard InChI Key: SKLUGUNEXOLAMD-SOXJWNHKSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Streptococcus pneumoniae (31063 Activities)

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

Haemophilus influenzae (8812 Activities)

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

Streptococcus pyogenes (16140 Activities)

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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

Moraxella catarrhalis (3334 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: 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

Calculated Properties

Molecular Weight: 925.06	Molecular Weight (Monoisotopic): 924.4532	AlogP: 4.86	#Rotatable Bonds: 9
Polar Surface Area: 202.75	Molecular Species: NEUTRAL	HBA: 16	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.83	CX Basic pKa: 8.38	CX LogP: 6.51	CX LogD: 5.48
Aromatic Rings: 2	Heavy Atoms: 66	QED Weighted: 0.11	Np Likeness Score: 0.61

References

1. Ma CX, Lv W, Li YX, Fan BZ, Han X, Kong FS, Tian JC, Cushman M, Liang JH.. (2019) Design, synthesis and structure-activity relationships of novel macrolones: Hybrids of 2-fluoro 9-oxime ketolides and carbamoyl quinolones with highly improved activity against resistant pathogens., 169 [PMID:30852383] [10.1016/j.ejmech.2019.02.073]

2-Fluoro-3-O-descladinosyl-3-oxo-6-O-methylerythromycin A 9-O-[3-(3'-N-methylcarbomoyl-1'-cyclopropyl-1',4'-dihydro-4'-oxo-quinol-6'-yl)-2-propargyl]oxime-11,12-cyclic carbonate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source