3-O-Descladinosyl-3-O-[3'-(3''-(1''',2''',3''',4'''-tetrahydroisoquinol-6'''-yl)-propylamino)propionyl]-6-Omethylerythromycin A 9-O-methyl oxime-11,12-cyclic carbonate

ID: ALA4561043

PubChem CID: 155558341

Max Phase: Preclinical

Molecular Formula: C47H76N4O12

Molecular Weight: 889.14

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)CCNCCCc2ccc3c(c2)CCCN3)[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/C47H76N4O12/c1-13-36-47(8)42(62-45(55)63-47)29(4)38(50-57-12)27(2)26-46(7,56-11)41(61-44-39(53)35(51(9)10)24-28(3)58-44)30(5)40(31(6)43(54)59-36)60-37(52)20-23-48-21-14-16-32-18-19-34-33(25-32)17-15-22-49-34/h18-19,25,27-31,35-36,39-42,44,48-49,53H,13-17,20-24,26H2,1-12H3/b50-38+/t27-,28-,29+,30+,31-,35+,36-,39-,40+,41-,42-,44+,46-,47-/m1/s1

Standard InChI Key: UBLMTSOONFGGHR-JUGLMDGYSA-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: 889.14	Molecular Weight (Monoisotopic): 888.5460	AlogP: 5.65	#Rotatable Bonds: 14
Polar Surface Area: 184.94	Molecular Species: BASE	HBA: 16	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.83	CX Basic pKa: 9.72	CX LogP: 6.71	CX LogD: 2.85
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.09	Np Likeness Score: 1.05

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''-(1''',2''',3''',4'''-tetrahydroisoquinol-6'''-yl)-propylamino)propionyl]-6-Omethylerythromycin A 9-O-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