(S)-N-((6S,9S,12S,15S,18S,21S)-18-((1H-indol-3-yl)methyl)-1,26-diamino-6-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-9,12,15-tris(3-guanidinopropyl)-1,26-diimino-8,11,14,17,20-pentaoxo-2,7,10,13,16,19,25-heptaazahexacosan-21-yl)-2-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-5-guanidinopentanamido)-5-guanidinopentanamido)-5-guanidinopentanamido)-5-guanidinopentanamide

ID: ALA4105388

Chembl Id: CHEMBL4105388

PubChem CID: 137657131

Max Phase: Preclinical

Molecular Formula: C87H141N43O12

Molecular Weight: 1981.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](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](Cc1c[nH]c2ccccc12)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](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C87H141N43O12/c88-52(40-46-43-117-53-19-4-1-16-49(46)53)68(132)120-56(22-7-31-108-79(90)91)69(133)121-57(23-8-32-109-80(92)93)70(134)122-58(24-9-33-110-81(94)95)71(135)124-61(27-12-36-113-84(100)101)74(138)127-64(30-15-39-116-87(106)107)77(141)130-66(42-48-45-119-55-21-6-3-18-51(48)55)78(142)128-62(28-13-37-114-85(102)103)75(139)125-59(25-10-34-111-82(96)97)72(136)123-60(26-11-35-112-83(98)99)73(137)126-63(29-14-38-115-86(104)105)76(140)129-65(67(89)131)41-47-44-118-54-20-5-2-17-50(47)54/h1-6,16-21,43-45,52,56-66,117-119H,7-15,22-42,88H2,(H2,89,131)(H,120,132)(H,121,133)(H,122,134)(H,123,136)(H,124,135)(H,125,139)(H,126,137)(H,127,138)(H,128,142)(H,129,140)(H,130,141)(H4,90,91,108)(H4,92,93,109)(H4,94,95,110)(H4,96,97,111)(H4,98,99,112)(H4,100,101,113)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)/t52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  CHFLHGYOXMUSHM-LLCHVMNLSA-N

Alternative Forms

1. Parent:

   

   ALA4105388

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1981.37

Molecular Weight (Monoisotopic): 1980.1745

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References

1. Eksteen JJ, Ausbacher D, Simon-Santamaria J, Stiberg T, Cavalcanti-Jacobsen C, Wushur I, Svendsen JS, Rekdal Ø..  (2017)  Iterative Design and in Vivo Evaluation of an Oncolytic Antilymphoma Peptide.,  60  (1): [PMID:28004928] [10.1021/acs.jmedchem.6b00839]

Source

Source(1):

• Scientific Literature