(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-15-((1H-indol-3-yl)methyl)-1,34-diamino-12-(4-aminobutyl)-27-sec-butyl-6-carbamoyl-9,21-bis(3-guanidinopropyl)-24-(4-hydroxybenzyl)-1-imino-18-methyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatetratriacontan-30-yl)-6-amino-2-((S)-2-((S)-2-amino-4-methylpentanamido)propanamido)hexanamide

ID: ALA4787772

Chembl Id: CHEMBL4787772

PubChem CID: 162669765

Max Phase: Preclinical

Molecular Formula: C74H126N26O13

Molecular Weight: 1587.99

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](C)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](C)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](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C74H126N26O13/c1-7-42(4)59(100-68(110)54(23-12-15-33-77)94-66(108)52(21-10-13-31-75)93-61(103)43(5)90-63(105)49(78)37-41(2)3)71(113)99-57(38-45-27-29-47(101)30-28-45)69(111)97-55(25-17-35-87-73(82)83)64(106)91-44(6)62(104)98-58(39-46-40-89-50-20-9-8-19-48(46)50)70(112)96-53(22-11-14-32-76)67(109)95-56(26-18-36-88-74(84)85)65(107)92-51(60(79)102)24-16-34-86-72(80)81/h8-9,19-20,27-30,40-44,49,51-59,89,101H,7,10-18,21-26,31-39,75-78H2,1-6H3,(H2,79,102)(H,90,105)(H,91,106)(H,92,107)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,111)(H,98,104)(H,99,113)(H,100,110)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t42-,43-,44-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  GILDOYJMKVMAIO-RPEOZFCMSA-N

Alternative Forms

1. Parent:

   

   ALA4787772

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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: 1587.99

Molecular Weight (Monoisotopic): 1586.9998

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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