(4S,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((S)-1-hydroxyethyl)-4-methyl-7-oxo-N-(4-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5,8,11,14-tetrakis((1H-indol-3-yl)methyl)-17,20,23,26,29-pentakis(3-guanidinopropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-2-yl)butyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide

ID: ALA5201645

Chembl Id: CHEMBL5201645

PubChem CID: 168292209

Max Phase: Preclinical

Molecular Formula: C97H135N33O14S

Molecular Weight: 2019.43

Names and Identifiers

Canonical SMILES:  C[C@H](O)[C@H]1C(=O)N2C(C(=O)NCCCC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12

Standard InChI:  InChI=1S/C97H135N33O14S/c1-50-77-76(51(2)131)92(144)130(77)78(79(50)145-56-44-75(118-49-56)91(143)129(3)4)90(142)108-34-14-13-28-65-85(137)125-72(41-53-46-115-62-25-10-6-21-58(53)62)87(139)127-74(43-55-48-117-64-27-12-8-23-60(55)64)89(141)128-73(42-54-47-116-63-26-11-7-22-59(54)63)88(140)126-71(40-52-45-114-61-24-9-5-20-57(52)61)86(138)124-70(33-19-39-113-97(106)107)84(136)123-69(32-18-38-112-96(104)105)83(135)122-68(31-17-37-111-95(102)103)82(134)121-67(30-16-36-110-94(100)101)81(133)120-66(80(132)119-65)29-15-35-109-93(98)99/h5-12,20-27,45-48,50-51,56,65-77,114-118,131H,13-19,28-44,49H2,1-4H3,(H,108,142)(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,136)(H,124,138)(H,125,137)(H,126,140)(H,127,139)(H,128,141)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)/t50-,51-,56-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+/m0/s1

Standard InChI Key:  NMEMXUFUEJODFW-ZHGSGXHFSA-N

Alternative Forms

1. Parent:

   

   ALA5201645

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2019.43

Molecular Weight (Monoisotopic): 2018.0587

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References

1. Mohammed EHM, Lohan S, Tiwari RK, Parang K..  (2022)  Amphiphilic cyclic peptide [W₄KR₅]-Antibiotics combinations as broad-spectrum antimicrobial agents.,  235  [PMID:35339840] [10.1016/j.ejmech.2022.114278]

Source

Source(1):

• Scientific Literature