Arg3-Leu10-Teixobactin

ID: ALA4096584

PubChem CID: 137654348

Max Phase: Preclinical

Molecular Formula: C61H103N15O14

Molecular Weight: 1270.59

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC

Standard InChI: InChI=1S/C61H103N15O14/c1-14-32(7)45(73-53(82)41(65-13)29-38-22-19-18-20-23-38)56(85)69-39(24-21-27-66-61(63)64)51(80)68-40(25-26-44(62)78)52(81)72-47(34(9)16-3)58(87)74-46(33(8)15-2)57(86)71-43(30-77)55(84)76-49-37(12)90-60(89)48(35(10)17-4)75-54(83)42(28-31(5)6)70-50(79)36(11)67-59(49)88/h18-20,22-23,31-37,39-43,45-49,65,77H,14-17,21,24-30H2,1-13H3,(H2,62,78)(H,67,88)(H,68,80)(H,69,85)(H,70,79)(H,71,86)(H,72,81)(H,73,82)(H,74,87)(H,75,83)(H,76,84)(H4,63,64,66)/t32-,33-,34+,35-,36-,37-,39-,40+,41+,42-,43-,45-,46-,47+,48-,49+/m0/s1

Standard InChI Key: CFSPQJFOMAYGSM-AMRMXXNISA-N

Molfile:

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M  END

Associated Targets(non-human)

Staphylococcus saprophyticus (562 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

Enterococcus faecalis (29875 Activities)

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

Staphylococcus epidermidis (22802 Activities)

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

Bacillus cereus (7522 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: 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: 1270.59	Molecular Weight (Monoisotopic): 1269.7809	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Parmar A, Lakshminarayanan R, Iyer A, Mayandi V, Leng Goh ET, Lloyd DG, Chalasani MLS, Verma NK, Prior SH, Beuerman RW, Madder A, Taylor EJ, Singh I.. (2018) Design and Syntheses of Highly Potent Teixobactin Analogues against Staphylococcus aureus, Methicillin-Resistant Staphylococcus aureus (MRSA), and Vancomycin-Resistant Enterococci (VRE) in Vitro and in Vivo., 61 (5): [PMID:29363971] [10.1021/acs.jmedchem.7b01634]

Arg3-Leu10-Teixobactin

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source