3-O-Descladinosyl-3-O-[3'-(3''-amino-pyrid-5''-yl)-2'-propargyl]-6-O-methylerythromycin A 9-O-allyl oxime-11,12-cyclic carbonate

ID: ALA4475140

PubChem CID: 155537372

Max Phase: Preclinical

Molecular Formula: C42H64N4O11

Molecular Weight: 800.99

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cncc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C

Standard InChI: InChI=1S/C42H64N4O11/c1-13-17-52-45-33-24(3)21-41(8,50-12)36(55-39-34(47)31(46(10)11)19-25(4)53-39)27(6)35(51-18-15-16-29-20-30(43)23-44-22-29)28(7)38(48)54-32(14-2)42(9)37(26(33)5)56-40(49)57-42/h13,20,22-28,31-32,34-37,39,47H,1,14,17-19,21,43H2,2-12H3/b45-33+/t24-,25-,26+,27+,28-,31+,32-,34-,35+,36-,37-,39+,41-,42-/m1/s1

Standard InChI Key: FBVFIVCXVZPYOO-BNTCYKHJSA-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

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

Staphylococcus epidermidis (22802 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: 800.99	Molecular Weight (Monoisotopic): 800.4572	AlogP: 4.74	#Rotatable Bonds: 10
Polar Surface Area: 182.72	Molecular Species: BASE	HBA: 15	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.83	CX Basic pKa: 9.08	CX LogP: 5.63	CX LogD: 3.95
Aromatic Rings: 1	Heavy Atoms: 57	QED Weighted: 0.11	Np Likeness Score: 1.12

References

1. Li XM, Lv W, Guo SY, Li YX, Fan BZ, Cushman M, Kong FS, Zhang J, Liang JH.. (2019) Synthesis and structure-bactericidal activity relationships of non-ketolides: 9-Oxime clarithromycin 11,12-cyclic carbonate featured with three-to eight-atom-length spacers at 3-OH., 171 [PMID:30925339] [10.1016/j.ejmech.2019.03.037]

3-O-Descladinosyl-3-O-[3'-(3''-amino-pyrid-5''-yl)-2'-propargyl]-6-O-methylerythromycin A 9-O-allyl 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