(S,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)-15-(benzo[d][1,3]dioxol-5-ylmethyl)-9-(4-methoxybenzyl)-12-methyl-4,7,10,13,16-pentaoxo-19-phenyl-3,6,9,12,15,18-hexaazaicosanamido)hexanamide)

ID: ALA4473607

Chembl Id: CHEMBL4473607

PubChem CID: 155536417

Max Phase: Preclinical

Molecular Formula: C118H177N25O23S2

Molecular Weight: 2378.00

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)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)C(N)=O)C(=O)CN(C)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C118H177N25O23S2/c1-81(87-29-11-9-12-30-87)127-65-104(146)140(69-85-42-48-98-100(63-85)165-79-163-98)75-106(148)136(3)73-108(150)142(67-83-38-44-89(161-5)45-39-83)77-110(152)138(59-27-24-56-123)71-102(144)129-92(34-15-20-52-119)114(156)132-94(36-17-22-54-121)116(158)134-96(50-61-167-7)113(155)126-58-26-19-33-91(112(125)154)131-118(160)97(51-62-168-8)135-117(159)95(37-18-23-55-122)133-115(157)93(35-16-21-53-120)130-103(145)72-139(60-28-25-57-124)111(153)78-143(68-84-40-46-90(162-6)47-41-84)109(151)74-137(4)107(149)76-141(70-86-43-49-99-101(64-86)166-80-164-99)105(147)66-128-82(2)88-31-13-10-14-32-88/h9-14,29-32,38-49,63-64,81-82,91-97,127-128H,15-28,33-37,50-62,65-80,119-124H2,1-8H3,(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)/t81-,82-,91?,92+,93+,94-,95-,96+,97+/m1/s1

Standard InChI Key:  HALVMMBORFAHIR-LQUJFCIRSA-N

Alternative Forms

1. Parent:

   

   ALA4473607

   ---

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: 2378.00

Molecular Weight (Monoisotopic): 2376.2891

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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