3-O-Descladinosyl-3-O-[3'-(3''-(3'''-pyridyl)propargylamino)-propionyl]-6-O-methylerythromycin A 9-Omethyl oxime-11,12-cyclic carbonate

ID: ALA4531813

PubChem CID: 155546549

Max Phase: Preclinical

Molecular Formula: C43H66N4O12

Molecular Weight: 831.02

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@H](C)[C@@H](OC(=O)CCNCC#Cc2cccnc2)[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@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI: InChI=1S/C43H66N4O12/c1-13-32-43(8)38(58-41(51)59-43)27(4)34(46-53-12)25(2)23-42(7,52-11)37(57-40-35(49)31(47(9)10)22-26(3)54-40)28(5)36(29(6)39(50)55-32)56-33(48)18-21-44-19-14-16-30-17-15-20-45-24-30/h15,17,20,24-29,31-32,35-38,40,44,49H,13,18-19,21-23H2,1-12H3/b46-34+/t25-,26-,27+,28+,29-,31+,32-,35-,36+,37-,38-,40+,42-,43-/m1/s1

Standard InChI Key: HKEAISMUQIDCAM-VHXWUBSTSA-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

Haemophilus influenzae (8812 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: 831.02	Molecular Weight (Monoisotopic): 830.4677	AlogP: 4.11	#Rotatable Bonds: 11
Polar Surface Area: 185.80	Molecular Species: BASE	HBA: 16	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.83	CX Basic pKa: 9.08	CX LogP: 5.27	CX LogD: 2.96
Aromatic Rings: 1	Heavy Atoms: 59	QED Weighted: 0.11	Np Likeness Score: 0.98

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''-(3'''-pyridyl)propargylamino)-propionyl]-6-O-methylerythromycin A 9-Omethyl 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