(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,13R)-2,6-bis(4-aminobutyl)-9-(4-methoxybenzyl)-4,7,10-trioxo-13-phenyl-3,6,9,12-tetraazatetradecanamido)hexanamide)

ID: ALA4440233

Chembl Id: CHEMBL4440233

PubChem CID: 155514424

Max Phase: Preclinical

Molecular Formula: C92H149N21O15S2

Molecular Weight: 1853.47

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

Standard InChI:  InChI=1S/C92H149N21O15S2/c1-65(69-27-9-7-10-28-69)101-57-82(116)112(59-67-36-40-71(127-3)41-37-67)63-84(118)110(53-25-22-50-97)61-80(114)103-74(32-13-18-46-93)88(122)106-76(34-15-20-48-95)90(124)108-78(44-55-129-5)87(121)100-52-24-17-31-73(86(99)120)105-92(126)79(45-56-130-6)109-91(125)77(35-16-21-49-96)107-89(123)75(33-14-19-47-94)104-81(115)62-111(54-26-23-51-98)85(119)64-113(60-68-38-42-72(128-4)43-39-68)83(117)58-102-66(2)70-29-11-8-12-30-70/h7-12,27-30,36-43,65-66,73-79,101-102H,13-26,31-35,44-64,93-98H2,1-6H3,(H2,99,120)(H,100,121)(H,103,114)(H,104,115)(H,105,126)(H,106,122)(H,107,123)(H,108,124)(H,109,125)/t65-,66-,73?,74+,75+,76-,77-,78+,79+/m1/s1

Standard InChI Key:  HQVVKDSJIRMSNM-ISYRSVDASA-N

Alternative Forms

1. Parent:

   

   ALA4440233

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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: 1853.47

Molecular Weight (Monoisotopic): 1852.0983

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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