4-(((6S,9S,12S,15S,17aS,23S,26S,29S,32S,34aS)-12,29-bis(3-aminopropyl)-23-benzyl-9,26-diisobutyl-15,32-diisopropyl-5,8,11,14,17,22,25,28,31,34-decaoxotetratriacontahydrodipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontin-6-yl)methyl)-N,N,N-trimethylbenzenaminium

ID: ALA595772

PubChem CID: 46227170

Max Phase: Preclinical

Molecular Formula: C63H100IN13O10

Molecular Weight: 1199.57

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc([N+](C)(C)C)cc2)NC1=O.[I-]

Standard InChI: InChI=1S/C63H99N13O10.HI/c1-37(2)33-46-56(79)70-48(35-41-19-13-12-14-20-41)62(85)74-31-17-23-50(74)58(81)72-52(39(5)6)60(83)67-45(22-16-30-65)55(78)69-47(34-38(3)4)57(80)71-49(36-42-25-27-43(28-26-42)76(9,10)11)63(86)75-32-18-24-51(75)59(82)73-53(40(7)8)61(84)66-44(21-15-29-64)54(77)68-46;/h12-14,19-20,25-28,37-40,44-53H,15-18,21-24,29-36,64-65H2,1-11H3,(H7-,66,67,68,69,70,71,72,73,77,78,79,80,81,82,83,84);1H/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-;/m0./s1

Standard InChI Key: FIBAJBIIGIKKJM-RQVOMDQJSA-N

Molfile:

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M  CHG  2   1  -1  32   1
M  END

Associated Targets(non-human)

Streptococcus mitis (390 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

Escherichia coli (133304 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

Pseudomonas aeruginosa (123386 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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1199.57	Molecular Weight (Monoisotopic): 1198.7711	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. van der Knaap M, Engels E, Busscher HJ, Otero JM, Llamas-Saiz AL, van Raaij MJ, Mars-Groenendijk RH, Noort D, van der Marel GA, Overkleeft HS, Overhand M.. (2009) Synthesis and biological evaluation of asymmetric gramicidin S analogues containing modified D-phenylalanine residues., 17 (17): [PMID:19674904] [10.1016/j.bmc.2009.07.042]

4-(((6S,9S,12S,15S,17aS,23S,26S,29S,32S,34aS)-12,29-bis(3-aminopropyl)-23-benzyl-9,26-diisobutyl-15,32-diisopropyl-5,8,11,14,17,22,25,28,31,34-decaoxotetratriacontahydrodipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontin-6-yl)methyl)-N,N,N-trimethylbenzenaminium

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source