(6S,9S,12S,15S,17aS,23S,26S,29S,32S,34aS)-6-(4-aminobenzyl)-12,29-bis(3-aminopropyl)-23-benzyl-9,26-diisobutyl-15,32-diisopropyltetracosahydrodipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-5,8,11,14,17,22,25,28,31,34-decaone

ID: ALA607835

PubChem CID: 46227159

Max Phase: Preclinical

Molecular Formula: C60H93N13O10

Molecular Weight: 1156.48

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)cc2)NC1=O

Standard InChI: InChI=1S/C60H93N13O10/c1-34(2)30-43-53(76)68-45(32-38-16-10-9-11-17-38)59(82)72-28-14-20-47(72)55(78)70-49(36(5)6)57(80)65-42(19-13-27-62)52(75)67-44(31-35(3)4)54(77)69-46(33-39-22-24-40(63)25-23-39)60(83)73-29-15-21-48(73)56(79)71-50(37(7)8)58(81)64-41(18-12-26-61)51(74)66-43/h9-11,16-17,22-25,34-37,41-50H,12-15,18-21,26-33,61-63H2,1-8H3,(H,64,81)(H,65,80)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key: IXYIARVZRHDNLA-SARDKLJWSA-N

Molfile:

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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

Enterococcus faecalis (29875 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

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: 1156.48	Molecular Weight (Monoisotopic): 1155.7168	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]

(6S,9S,12S,15S,17aS,23S,26S,29S,32S,34aS)-6-(4-aminobenzyl)-12,29-bis(3-aminopropyl)-23-benzyl-9,26-diisobutyl-15,32-diisopropyltetracosahydrodipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-5,8,11,14,17,22,25,28,31,34-decaone

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source