tauramamide ethyl ester

ID: ALA441010

PubChem CID: 24762733

Max Phase: Preclinical

Molecular Formula: C46H69N9O9

Molecular Weight: 892.11

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: tauramamide ethyl ester | tauramamide ethyl ester|CHEMBL441010

Canonical SMILES: CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCCCC(C)C

Standard InChI: InChI=1S/C46H69N9O9/c1-6-64-45(63)35(16-12-22-49-46(47)48)52-43(61)38(25-31-26-50-34-15-11-10-14-33(31)34)54-41(59)36(23-29(4)5)53-44(62)39(27-56)55-42(60)37(24-30-18-20-32(57)21-19-30)51-40(58)17-9-7-8-13-28(2)3/h10-11,14-15,18-21,26,28-29,35-39,50,56-57H,6-9,12-13,16-17,22-25,27H2,1-5H3,(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H4,47,48,49)/t35-,36+,37+,38-,39-/m0/s1

Standard InChI Key: PXRAOBALJVAXFC-SKPRLWQBSA-N

Molfile:

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M  END

Associated Targets(non-human)

Enterococcus sp. (726 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

Candida albicans (78123 Activities)

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

Natural Product: Yes	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: Yes

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: 892.11	Molecular Weight (Monoisotopic): 891.5218	AlogP: 2.55	#Rotatable Bonds: 28
Polar Surface Area: 289.95	Molecular Species: BASE	HBA: 10	HBD: 11
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.50	CX Basic pKa: 11.62	CX LogP: 2.74	CX LogD: 1.08
Aromatic Rings: 3	Heavy Atoms: 64	QED Weighted: 0.02	Np Likeness Score: 0.17

References

1. Desjardine K, Pereira A, Wright H, Matainaho T, Kelly M, Andersen RJ.. (2007) Tauramamide, a lipopeptide antibiotic produced in culture by Brevibacillus laterosporus isolated from a marine habitat: structure elucidation and synthesis., 70 (12): [PMID:18044840] [10.1021/np070209r]

tauramamide ethyl ester

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source