3 9-dihydro-N-desmethyl-N-isopropylerythromycin A

ID: ALA584549

PubChem CID: 44542667

Max Phase: Preclinical

Molecular Formula: C39H73NO13

Molecular Weight: 764.01

Molecule Type: Small molecule

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](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI: InChI=1S/C39H73NO13/c1-15-27-39(12,47)32(43)22(6)29(41)20(4)17-37(10,46)34(53-36-30(42)26(16-21(5)49-36)40(13)19(2)3)23(7)31(24(8)35(45)51-27)52-28-18-38(11,48-14)33(44)25(9)50-28/h19-34,36,41-44,46-47H,15-18H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1

Standard InChI Key: RXJCJWPPKSQMAS-IRNFSOKPSA-N

Molfile:

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M  END

Associated Targets(non-human)

MLNR Motilin receptor (232 Activities)

Discover Target: MLNR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Streptococcus pneumoniae (31063 Activities)

Explore this target

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 764.01	Molecular Weight (Monoisotopic): 763.5082	AlogP: 2.36	#Rotatable Bonds: 8
Polar Surface Area: 197.07	Molecular Species: BASE	HBA: 14	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.46	CX Basic pKa: 9.63	CX LogP: 2.69	CX LogD: 0.48
Aromatic Rings: ┄	Heavy Atoms: 53	QED Weighted: 0.20	Np Likeness Score: 1.62

References

1. Shaw SJ, Chen Y, Zheng H, Fu H, Burlingame MA, Marquez S, Li Y, Claypool M, Carreras CW, Crumb W, Hardy DJ, Myles DC, Liu Y.. (2009) Structure-activity relationships of 9-substituted-9-dihydroerythromycin-based motilin agonists: optimizing for potency and safety., 52 (21): [PMID:19821563] [10.1021/jm901107f]
2. Liu Y, Li Y, Myles DC, Claypool M, Carreras CW, Shaw SJ.. (2010) 9-Dihydroerythromycin ethers as motilin agonists--developing structure-activity relationships for potency and safety., 18 (21): [PMID:20869254] [10.1016/j.bmc.2010.08.035]
3. Liu Y, Carreras CW, Claypool M, Myles DC, Shaw SJ.. (2011) The role of the 4''-hydroxyl on motilin agonist potency in the 9-dihydroerythromycin series., 21 (12): [PMID:21570844] [10.1016/j.bmcl.2011.04.078]

3 9-dihydro-N-desmethyl-N-isopropylerythromycin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source