Salinomycin

ID: ALA1208572

Cas Number: 53003-10-4

PubChem CID: 3085092

Product Number: S126053, Order Now?

Max Phase: Phase

Molecular Formula: C42H70O11

Molecular Weight: 751.01

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Procoxacin | salinomycin|Procoxacin|53003-10-4|Coxistac|Bio-cox|Salinomicina|Salinomycine|Salinomycinum|UNII-62UXS86T64|HSDB 7032|62UXS86T64|K 364|AHR 3096|EINECS 258-290-1|Salinomycine [INN-French]|Salinomycinum [INN-Latin]|Salinomicina [INN-Spanish]|DTXSID4048486|CHEBI:80025|Salinomycin (INN)|SALINOMYCIN [INN]|Salinomycine (INN-French)|Salinomycinum (INN-Latin)|Salinomicina (INN-Spanish)|Salinomycin [INN:BAN]|Procoxacin (TN)|Salinomycin Mycelia|Salinomycinum (Latin)|SALINOMYCIN [MI]|SALINOMYCIShow More⌵

Synonyms from Alternative Forms(1): Salinomycin Sodium

Canonical SMILES:  CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C

Standard InChI:  InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1

Standard InChI Key:  KQXDHUJYNAXLNZ-XQSDOZFQSA-N

Molfile:  

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1208572

   Salinomycin sodium salt

2. Parent:

   

   ALA1208572

   Salinomycin
3. 

   ALA1208572

   sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-y

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 751.01

Molecular Weight (Monoisotopic): 750.4918

AlogP: 6.19

#Rotatable Bonds: 12

Polar Surface Area: 161.21

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 7.51

CX LogD: 4.66

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 2.16

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Source

Source(6):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6