(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-(N-(4-aminobutyl)-2-(4-methoxybenzylamino)acetamido)acetamido)hexanamido)hexanamide)

ID: ALA4591127

Chembl Id: CHEMBL4591127

PubChem CID: 155568456

Max Phase: Preclinical

Molecular Formula: C72H127N19O13S2

Molecular Weight: 1531.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCC(=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)CNCc2ccc(OC)cc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C72H127N19O13S2/c1-103-53-28-24-51(25-29-53)45-80-47-64(94)90(41-17-14-38-77)49-62(92)83-56(20-5-10-34-73)68(98)86-58(22-7-12-36-75)70(100)88-60(32-43-105-3)67(97)82-40-16-9-19-55(66(79)96)85-72(102)61(33-44-106-4)89-71(101)59(23-8-13-37-76)87-69(99)57(21-6-11-35-74)84-63(93)50-91(42-18-15-39-78)65(95)48-81-46-52-26-30-54(104-2)31-27-52/h24-31,55-61,80-81H,5-23,32-50,73-78H2,1-4H3,(H2,79,96)(H,82,97)(H,83,92)(H,84,93)(H,85,102)(H,86,98)(H,87,99)(H,88,100)(H,89,101)/t55?,56-,57-,58+,59+,60-,61-/m0/s1

Standard InChI Key:  HBXXXVQJRKMDTD-SLERRMHUSA-N

Alternative Forms

1. Parent:

   

   ALA4591127

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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: 1531.06

Molecular Weight (Monoisotopic): 1529.9302

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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