2-Fluoro-3-O-descladinosyl-3-oxo-6-O-methylerythromycin A 9-O-[3-(3'-carboxypyrid-5'-yl)-E-prop-2-enyl]oxime-11,12-cyclic carbonate

ID: ALA4537160

PubChem CID: 155548765

Max Phase: Preclinical

Molecular Formula: C40H58FN3O13

Molecular Weight: 807.91

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/c2cncc(C(=O)O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI: InChI=1S/C40H58FN3O13/c1-12-28-40(8)33(56-37(50)57-40)23(4)29(43-52-15-13-14-25-17-26(34(47)48)20-42-19-25)21(2)18-38(6,51-11)32(24(5)31(46)39(7,41)36(49)54-28)55-35-30(45)27(44(9)10)16-22(3)53-35/h13-14,17,19-24,27-28,30,32-33,35,45H,12,15-16,18H2,1-11H3,(H,47,48)/b14-13+,43-29+/t21-,22-,23+,24+,27+,28-,30-,32-,33-,35+,38-,39+,40-/m1/s1

Standard InChI Key: YJLWHGCHKQTAIU-UPIOVWRISA-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: 807.91	Molecular Weight (Monoisotopic): 807.3954	AlogP: 4.61	#Rotatable Bonds: 10
Polar Surface Area: 201.84	Molecular Species: ACID	HBA: 15	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.70	CX Basic pKa: 8.38	CX LogP: 3.07	CX LogD: 3.04
Aromatic Rings: 1	Heavy Atoms: 57	QED Weighted: 0.14	Np Likeness Score: 1.07

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'-carboxypyrid-5'-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