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

ID: ALA4463745

Chembl Id: CHEMBL4463745

PubChem CID: 155530325

Max Phase: Preclinical

Molecular Formula: C126H175N23O23S2

Molecular Weight: 2444.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)N[C@@H](C)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](C)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/C126H175N23O23S2/c1-85(95-33-15-11-16-34-95)133-69-112(152)144(73-93-48-54-106-108(67-93)171-83-169-106)79-118(158)148(89(5)97-37-19-13-20-38-97)81-116(156)146(71-91-44-50-99(167-7)51-45-91)77-114(154)142(63-31-28-60-129)75-110(150)135-87(3)121(161)138-102(42-23-26-58-127)124(164)140-104(56-65-173-9)123(163)132-62-30-25-41-101(120(131)160)137-126(166)105(57-66-174-10)141-125(165)103(43-24-27-59-128)139-122(162)88(4)136-111(151)76-143(64-32-29-61-130)115(155)78-147(72-92-46-52-100(168-8)53-47-92)117(157)82-149(90(6)98-39-21-14-22-40-98)119(159)80-145(74-94-49-55-107-109(68-94)172-84-170-107)113(153)70-134-86(2)96-35-17-12-18-36-96/h11-22,33-40,44-55,67-68,85-90,101-105,133-134H,23-32,41-43,56-66,69-84,127-130H2,1-10H3,(H2,131,160)(H,132,163)(H,135,150)(H,136,151)(H,137,166)(H,138,161)(H,139,162)(H,140,164)(H,141,165)/t85-,86-,87+,88+,89-,90-,101?,102-,103-,104+,105+/m1/s1

Standard InChI Key:  FELOSIOHIUIBLY-AMNYTKRBSA-N

Alternative Forms

1. Parent:

   

   ALA4463745

   ---

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: 2444.06

Molecular Weight (Monoisotopic): 2442.2673

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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