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-(4-methoxyphenyl)isonicotinamide

ID: ALA2397501

PubChem CID: 71734122

Max Phase: Preclinical

Molecular Formula: C59H89N17O14

Molecular Weight: 1260.47

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)ccn2)cc1

Standard InChI:  InChI=1S/C59H89N17O14/c1-31(2)27-44-55(85)70-38(15-21-60)50(80)69-41(18-24-63)54(84)75-47(32(3)77)58(88)66-26-20-42(52(82)68-39(16-22-61)51(81)73-45(56(86)72-44)28-34-9-7-6-8-10-34)71-57(87)46(30-64)74-59(89)48(33(4)78)76-53(83)40(17-23-62)67-49(79)36-19-25-65-43(29-36)35-11-13-37(90-5)14-12-35/h6-14,19,25,29,31-33,38-42,44-48,77-78H,15-18,20-24,26-28,30,60-64H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,80)(H,70,85)(H,71,87)(H,72,86)(H,73,81)(H,74,89)(H,75,84)(H,76,83)/t32-,33-,38+,39+,40+,41+,42+,44+,45-,46+,47+,48+/m1/s1

Standard InChI Key:  GPRLYYVGXZNKDI-UYTAVJBISA-N

Molfile:  

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M  END

Associated Targets(Human)

RPTEC (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1260.47Molecular Weight (Monoisotopic): 1259.6775AlogP: #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]

Source