(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-(4-aminobutyl)-24-sec-butyl-18-(3-guanidinopropyl)-21-(4-hydroxybenzyl)-1-imino-15-methyl-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)propanamido)hexanamide

ID: ALA4785084

Chembl Id: CHEMBL4785084

PubChem CID: 162665295

Max Phase: Preclinical

Molecular Formula: C79H124N24O13

Molecular Weight: 1618.02

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](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C79H124N24O13/c1-7-45(4)65(103-74(113)59(26-14-17-35-82)96-71(110)57(24-12-15-33-80)95-67(106)46(5)93-69(108)54(83)38-44(2)3)77(116)102-63(39-48-29-31-51(104)32-30-48)75(114)99-60(27-18-36-89-78(85)86)70(109)94-47(6)68(107)101-64(41-50-43-92-56-23-11-9-21-53(50)56)76(115)98-58(25-13-16-34-81)72(111)97-61(28-19-37-90-79(87)88)73(112)100-62(66(84)105)40-49-42-91-55-22-10-8-20-52(49)55/h8-11,20-23,29-32,42-47,54,57-65,91-92,104H,7,12-19,24-28,33-41,80-83H2,1-6H3,(H2,84,105)(H,93,108)(H,94,109)(H,95,106)(H,96,110)(H,97,111)(H,98,115)(H,99,114)(H,100,112)(H,101,107)(H,102,116)(H,103,113)(H4,85,86,89)(H4,87,88,90)/t45-,46-,47-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  QWRMLKHXDLGBNQ-SUSSASBISA-N

Alternative Forms

1. Parent:

   

   ALA4785084

   ---

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: 1618.02

Molecular Weight (Monoisotopic): 1616.9780

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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