2-Fluoro-3-O-descladinosyl-3-oxo-6-O-[3-(3'-carbamoyl-1',4'-dihydro-1'-ethyl-4'-oxo-quinol-6'-yl)-E-prop-2-enyl]erythromycin A-9-methyl oxime-11,12-cyclic carbonate

ID: ALA4475769

PubChem CID: 155537705

Max Phase: Preclinical

Molecular Formula: C46H65FN4O13

Molecular Weight: 901.04

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/c2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI: InChI=1S/C46H65FN4O13/c1-13-33-46(9)39(63-43(57)64-46)26(5)34(49-58-12)24(3)22-44(7,59-19-15-16-28-17-18-31-29(21-28)35(52)30(40(48)55)23-51(31)14-2)38(27(6)37(54)45(8,47)42(56)61-33)62-41-36(53)32(50(10)11)20-25(4)60-41/h15-18,21,23-27,32-33,36,38-39,41,53H,13-14,19-20,22H2,1-12H3,(H2,48,55)/b16-15+,49-34+/t24-,25-,26+,27+,32+,33-,36-,38-,39-,41+,44-,45+,46-/m1/s1

Standard InChI Key: AKPDXDUVLRWFEV-RZOLVLFSSA-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: 901.04	Molecular Weight (Monoisotopic): 900.4532	AlogP: 4.95	#Rotatable Bonds: 11
Polar Surface Area: 216.74	Molecular Species: NEUTRAL	HBA: 16	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.83	CX Basic pKa: 8.38	CX LogP: 6.31	CX LogD: 5.29
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.17	Np Likeness Score: 0.73

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-[3-(3'-carbamoyl-1',4'-dihydro-1'-ethyl-4'-oxo-quinol-6'-yl)-E-prop-2-enyl]erythromycin A-9-methyl 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