(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-12-((1H-indol-3-yl)methyl)-1,31-diamino-6-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-9,15-bis(4-aminobutyl)-24-sec-butyl-18-(3-guanidinopropyl)-21-(4-hydroxybenzyl)-1-imino-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazahentriacontan-27-yl)-6-amino-2-((S)-2-((S)-2-amino-4-methylpentanamido)-3-(1H-indol-3-yl)propanamido)hexanamide

ID: ALA4786470

Chembl Id: CHEMBL4786470

PubChem CID: 162667111

Max Phase: Preclinical

Molecular Formula: C90H136N26O13

Molecular Weight: 1790.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C90H136N26O13/c1-5-53(4)76(116-84(125)69(31-15-19-41-94)107-79(120)66(28-12-16-38-91)109-86(127)74(113-78(119)62(95)44-52(2)3)47-56-50-104-64-26-10-7-23-60(56)64)88(129)115-73(45-54-34-36-58(117)37-35-54)85(126)111-70(32-20-42-101-89(97)98)81(122)106-68(30-14-18-40-93)83(124)114-75(48-57-51-105-65-27-11-8-24-61(57)65)87(128)110-67(29-13-17-39-92)80(121)108-71(33-21-43-102-90(99)100)82(123)112-72(77(96)118)46-55-49-103-63-25-9-6-22-59(55)63/h6-11,22-27,34-37,49-53,62,66-76,103-105,117H,5,12-21,28-33,38-48,91-95H2,1-4H3,(H2,96,118)(H,106,122)(H,107,120)(H,108,121)(H,109,127)(H,110,128)(H,111,126)(H,112,123)(H,113,119)(H,114,124)(H,115,129)(H,116,125)(H4,97,98,101)(H4,99,100,102)/t53-,62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1

Standard InChI Key:  PJTXZNZCRFVSST-DGNJJCNTSA-N

Alternative Forms

1. Parent:

   

   ALA4786470

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Molecule Features

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: 1790.25

Molecular Weight (Monoisotopic): 1789.0780

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References

1. Kumar SD,Shin SY.  (2020)  Antimicrobial and anti-inflammatory activities of short dodecapeptides derived from duck cathelicidin: Plausible mechanism of bactericidal action and endotoxin neutralization.,  204  [PMID:32698035] [10.1016/j.ejmech.2020.112580]

Source

Source(1):

• Scientific Literature