(S,R,R,2R,2'R)-N,N'-((5S,15S)-8-carbamoyl-6,14-dioxo-2,18-dithia-7,13-diazanonadecane-5,15-diyl)bis(6-amino-2-((2S,19R)-2,6-bis(4-aminobutyl)-9-(4-methoxybenzyl)-15-methyl-4,7,10,13,16-pentaoxo-19-phenyl-12-((R)-1-phenylethyl)-3,6,9,12,15,18-hexaazaicosanamido)hexanamide)

ID: ALA4520918

Chembl Id: CHEMBL4520918

PubChem CID: 155542457

Max Phase: Preclinical

Molecular Formula: C118H181N25O19S2

Molecular Weight: 2318.04

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](CCSC)C(=O)NCCCCC(NC(=O)[C@H](CCSC)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(C)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(C)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C118H181N25O19S2/c1-83(89-37-15-11-16-38-89)127-71-104(146)136(5)77-110(152)142(85(3)91-41-19-13-20-42-91)81-108(150)140(73-87-50-54-93(161-7)55-51-87)79-106(148)138(67-35-32-64-123)75-102(144)129-96(46-23-28-60-119)114(156)132-98(48-25-30-62-121)116(158)134-100(58-69-163-9)113(155)126-66-34-27-45-95(112(125)154)131-118(160)101(59-70-164-10)135-117(159)99(49-26-31-63-122)133-115(157)97(47-24-29-61-120)130-103(145)76-139(68-36-33-65-124)107(149)80-141(74-88-52-56-94(162-8)57-53-88)109(151)82-143(86(4)92-43-21-14-22-44-92)111(153)78-137(6)105(147)72-128-84(2)90-39-17-12-18-40-90/h11-22,37-44,50-57,83-86,95-101,127-128H,23-36,45-49,58-82,119-124H2,1-10H3,(H2,125,154)(H,126,155)(H,129,144)(H,130,145)(H,131,160)(H,132,156)(H,133,157)(H,134,158)(H,135,159)/t83-,84-,85-,86-,95?,96+,97+,98-,99-,100+,101+/m1/s1

Standard InChI Key:  UMSWODRSBWARPJ-LVYSXDEJSA-N

Alternative Forms

1. Parent:

   

   ALA4520918

   ---

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: 2318.04

Molecular Weight (Monoisotopic): 2316.3407

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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