(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-((S)-6-amino-2-(2-(4-aminobutylamino)acetamido)hexanamido)hexanamide)

ID: ALA4572605

Chembl Id: CHEMBL4572605

PubChem CID: 155564249

Max Phase: Preclinical

Molecular Formula: C52H105N17O9S2

Molecular Weight: 1176.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNCCCCN)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNCCCCN)C(N)=O

Standard InChI:  InChI=1S/C52H105N17O9S2/c1-79-33-22-42(68-50(76)40(20-5-10-26-55)66-48(74)38(18-3-8-24-53)63-44(70)35-60-30-15-12-28-57)47(73)62-32-14-7-17-37(46(59)72)65-52(78)43(23-34-80-2)69-51(77)41(21-6-11-27-56)67-49(75)39(19-4-9-25-54)64-45(71)36-61-31-16-13-29-58/h37-43,60-61H,3-36,53-58H2,1-2H3,(H2,59,72)(H,62,73)(H,63,70)(H,64,71)(H,65,78)(H,66,74)(H,67,75)(H,68,76)(H,69,77)/t37?,38-,39-,40+,41+,42-,43-/m0/s1

Standard InChI Key:  IEUJSHTUGANTEQ-VFWGKHNFSA-N

Alternative Forms

1. Parent:

   

   ALA4572605

   ---

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: 1176.66

Molecular Weight (Monoisotopic): 1175.7723

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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