2-Fluoro-3-O-descladinosyl-3-oxo-6-O-methylerythromycin A 9-O-[3-(3'-carboxy-1',4'-dihydro-4'-oxo-quino-6'-yl)-E-prop-2-enyl]oxime-11,12-cyclic carbonate

ID: ALA4535186

PubChem CID: 155547986

Max Phase: Preclinical

Molecular Formula: C44H60FN3O14

Molecular Weight: 873.97

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\OC/C=C/c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI: InChI=1S/C44H60FN3O14/c1-12-31-44(8)37(61-41(55)62-44)24(4)32(47-57-17-13-14-26-15-16-29-27(19-26)33(49)28(21-46-29)38(52)53)22(2)20-42(6,56-11)36(25(5)35(51)43(7,45)40(54)59-31)60-39-34(50)30(48(9)10)18-23(3)58-39/h13-16,19,21-25,30-31,34,36-37,39,50H,12,17-18,20H2,1-11H3,(H,46,49)(H,52,53)/b14-13+,47-32+/t22-,23-,24+,25+,30+,31-,34-,36-,37-,39+,42-,43+,44-/m1/s1

Standard InChI Key: KUJDCTFJIMRHGE-FSUJTERLSA-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

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: 873.97	Molecular Weight (Monoisotopic): 873.4059	AlogP: 5.05	#Rotatable Bonds: 10
Polar Surface Area: 221.81	Molecular Species: ACID	HBA: 15	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 5.81	CX Basic pKa: 8.38	CX LogP: 4.40	CX LogD: 4.39
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.12	Np Likeness Score: 1.02

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'-carboxy-1',4'-dihydro-4'-oxo-quino-6'-yl)-E-prop-2-enyl]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