(S,R,R,2R,2'R)-N,N'-((2S,2'S)-1,1'-(6-amino-6-oxohexane-1,5-diyl)bis(azanediyl)bis(1-oxopropane-2,1-diyl))bis(6-amino-2-((2S,19R)-2,6-bis(4-aminobutyl)-15-(benzo[d][1,3]dioxol-5-ylmethyl)-9-(4-methoxybenzyl)-4,7,10,13,16-pentaoxo-19-phenyl-12-((R)-1-phenylethyl)-3,6,9,12,15,18-hexaazaicosanamido)hexanamide)

ID: ALA4462052

Chembl Id: CHEMBL4462052

PubChem CID: 155528788

Max Phase: Preclinical

Molecular Formula: C128H181N25O23

Molecular Weight: 2438.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCCCCC(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C128H181N25O23/c1-87(97-35-13-9-14-36-97)137-71-114(156)148(75-95-52-58-108-110(69-95)175-85-173-108)81-120(162)152(91(5)99-39-17-11-18-40-99)83-118(160)150(73-93-48-54-101(171-7)55-49-93)79-116(158)146(67-33-30-64-133)77-112(154)141-104(44-21-26-60-129)127(169)144-106(46-23-28-62-131)125(167)139-89(3)123(165)136-66-32-25-43-103(122(135)164)143-124(166)90(4)140-126(168)107(47-24-29-63-132)145-128(170)105(45-22-27-61-130)142-113(155)78-147(68-34-31-65-134)117(159)80-151(74-94-50-56-102(172-8)57-51-94)119(161)84-153(92(6)100-41-19-12-20-42-100)121(163)82-149(76-96-53-59-109-111(70-96)176-86-174-109)115(157)72-138-88(2)98-37-15-10-16-38-98/h9-20,35-42,48-59,69-70,87-92,103-107,137-138H,21-34,43-47,60-68,71-86,129-134H2,1-8H3,(H2,135,164)(H,136,165)(H,139,167)(H,140,168)(H,141,154)(H,142,155)(H,143,166)(H,144,169)(H,145,170)/t87-,88-,89+,90+,91-,92-,103?,104+,105+,106-,107-/m1/s1

Standard InChI Key:  PYYNFLXBVSLDJU-MPHFQELFSA-N

Alternative Forms

1. Parent:

   

   ALA4462052

   ---

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: 2438.01

Molecular Weight (Monoisotopic): 2436.3762

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References

1. Singh J, Shukla SP, Desai TJ, Udugamasooriya DG..  (2016)  Identification of the minimum pharmacophore of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1D1.,  24  (18): [PMID:27485601] [10.1016/j.bmc.2016.07.045]

Source

Source(1):

• Scientific Literature