(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)-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: ALA4444469

Chembl Id: CHEMBL4444469

PubChem CID: 155516994

Max Phase: Preclinical

Molecular Formula: C132H189N25O23S2

Molecular Weight: 2558.25

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(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/C132H189N25O23S2/c1-91(99-35-13-9-14-36-99)141-75-118(160)152(79-97-52-58-112-114(73-97)179-89-177-112)85-124(166)156(93(3)101-39-17-11-18-40-101)87-122(164)154(77-95-48-54-103(175-5)55-49-95)83-120(162)150(69-33-30-66-137)81-116(158)143-106(44-21-26-62-133)128(170)146-108(46-23-28-64-135)130(172)148-110(60-71-181-7)127(169)140-68-32-25-43-105(126(139)168)145-132(174)111(61-72-182-8)149-131(173)109(47-24-29-65-136)147-129(171)107(45-22-27-63-134)144-117(159)82-151(70-34-31-67-138)121(163)84-155(78-96-50-56-104(176-6)57-51-96)123(165)88-157(94(4)102-41-19-12-20-42-102)125(167)86-153(80-98-53-59-113-115(74-98)180-90-178-113)119(161)76-142-92(2)100-37-15-10-16-38-100/h9-20,35-42,48-59,73-74,91-94,105-111,141-142H,21-34,43-47,60-72,75-90,133-138H2,1-8H3,(H2,139,168)(H,140,169)(H,143,158)(H,144,159)(H,145,174)(H,146,170)(H,147,171)(H,148,172)(H,149,173)/t91-,92-,93-,94-,105?,106+,107+,108-,109-,110+,111+/m1/s1

Standard InChI Key:  JDOVWJHJQXAMGG-KOYGMTSPSA-N

Alternative Forms

1. Parent:

   

   ALA4444469

   ---

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: 2558.25

Molecular Weight (Monoisotopic): 2556.3830

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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