N-((S)-4-amino-1-((2S,3R)-1-((S)-3-amino-1-oxo-1-((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-ylamino)propan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxobutan-2-yl)-2-phenylisonicotinamide

ID: ALA2397499

PubChem CID: 71491577

Max Phase: Preclinical

Molecular Formula: C58H87N17O13

Molecular Weight: 1230.44

Molecule Type: Unknown

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](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O

Standard InChI: InChI=1S/C58H87N17O13/c1-31(2)27-43-54(84)69-37(15-21-59)49(79)68-40(18-24-62)53(83)74-46(32(3)76)57(87)65-26-20-41(51(81)67-38(16-22-60)50(80)72-44(55(85)71-43)28-34-11-7-5-8-12-34)70-56(86)45(30-63)73-58(88)47(33(4)77)75-52(82)39(17-23-61)66-48(78)36-19-25-64-42(29-36)35-13-9-6-10-14-35/h5-14,19,25,29,31-33,37-41,43-47,76-77H,15-18,20-24,26-28,30,59-63H2,1-4H3,(H,65,87)(H,66,78)(H,67,81)(H,68,79)(H,69,84)(H,70,86)(H,71,85)(H,72,80)(H,73,88)(H,74,83)(H,75,82)/t32-,33-,37+,38+,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1

Standard InChI Key: FHKMVNFRAJAHCV-BOWXQOMESA-N

Molfile:

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M  END

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Klebsiella pneumoniae (43867 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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1230.44	Molecular Weight (Monoisotopic): 1229.6669	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. Magee TV, Brown MF, Starr JT, Ackley DC, Abramite JA, Aubrecht J, Butler A, Crandon JL, Dib-Hajj F, Flanagan ME, Granskog K, Hardink JR, Huband MD, Irvine R, Kuhn M, Leach KL, Li B, Lin J, Luke DR, MacVane SH, Miller AA, McCurdy S, McKim JM, Nicolau DP, Nguyen TT, Noe MC, O'Donnell JP, Seibel SB, Shen Y, Stepan AF, Tomaras AP, Wilga PC, Zhang L, Xu J, Chen JM.. (2013) Discovery of Dap-3 polymyxin analogues for the treatment of multidrug-resistant Gram-negative nosocomial infections., 56 (12): [PMID:23735048] [10.1021/jm400416u]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source