(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-(4-aminobutyl)-15-(benzo[d][1,3]dioxol-5-ylmethyl)-9-(4-methoxybenzyl)-6-(2-methoxyethyl)-4,7,10,13,16-pentaoxo-19-phenyl-12-((R)-1-phenylethyl)-3,6,9,12,15,18-hexaazaicosanamido)hexanamide)

ID: ALA4446898

Chembl Id: CHEMBL4446898

PubChem CID: 155518531

Max Phase: Preclinical

Molecular Formula: C130H183N23O25S2

Molecular Weight: 2532.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN(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(CCOC)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN[C@H](C)c1ccccc1)[C@H](C)c1ccccc1)C(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN[C@H](C)c1ccccc1)[C@H](C)c1ccccc1

Standard InChI:  InChI=1S/C130H183N23O25S2/c1-89(97-33-15-11-16-34-97)137-73-116(156)148(77-95-50-56-110-112(71-95)177-87-175-110)83-122(162)152(91(3)99-37-19-13-20-38-99)85-120(160)150(75-93-46-52-101(173-7)53-47-93)81-118(158)146(65-67-171-5)79-114(154)139-104(42-23-28-60-131)126(166)142-106(44-25-30-62-133)128(168)144-108(58-69-179-9)125(165)136-64-32-27-41-103(124(135)164)141-130(170)109(59-70-180-10)145-129(169)107(45-26-31-63-134)143-127(167)105(43-24-29-61-132)140-115(155)80-147(66-68-172-6)119(159)82-151(76-94-48-54-102(174-8)55-49-94)121(161)86-153(92(4)100-39-21-14-22-40-100)123(163)84-149(78-96-51-57-111-113(72-96)178-88-176-111)117(157)74-138-90(2)98-35-17-12-18-36-98/h11-22,33-40,46-57,71-72,89-92,103-109,137-138H,23-32,41-45,58-70,73-88,131-134H2,1-10H3,(H2,135,164)(H,136,165)(H,139,154)(H,140,155)(H,141,170)(H,142,166)(H,143,167)(H,144,168)(H,145,169)/t89-,90-,91-,92-,103?,104+,105+,106-,107-,108+,109+/m1/s1

Standard InChI Key:  JBUFRPNHSQTTOH-MBOKJVGESA-N

Alternative Forms

1. Parent:

   

   ALA4446898

   ---

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: 2532.16

Molecular Weight (Monoisotopic): 2530.3197

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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